PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5jwt | 1.41 | 2,016 | BNZ | A | 201 | kd | = | 0.000053 | M | -4.276462 | MOAD | Ka=18900.0M^-1 | P00720 | Endolysin | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
5jwv | 1.3 | 2,016 | PYJ | A | 201 | kd | = | 0.000071 | M | -4.149219 | MOAD | Ka=14100.0M^-1 | P00720 | Endolysin | CCc1ccccc1 | 106.168 | 2.249 | 0 | 1 | 8 | 0 | 0 | 0.514758 |
5jxn | 1.38 | 2,016 | 6NN | E | 411 | kd | = | 0.388 | uM | -6.411168 | MOAD | Kd=0.388uM | P00800 | Thermolysin | CC[C@@H](C)CNC(=O)[C@H](CC(C)C)N[P@@](=O)([O-])CNC(=O)OCc1ccccc1 | 426.474 | 2.5903 | 119.59 | 12 | 29 | 3 | 5 | 0.442106 |
5jxq | 1.2 | 2,016 | 6OK | A | 405 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2c(=O)[nH]1 | 364.409 | 1.571 | 132.71 | 6 | 27 | 5 | 6 | 0.352675 |
5jy3 | 2.4 | 2,016 | 6OX | A | 501 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | P55055,P55055,P55055 | Oxysterols receptor LXR-beta,Oxysterols receptor LXR-beta,Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1 | 609.522 | 6.5734 | 92.42 | 7 | 40 | 2 | 6 | 0.247332 |
5jy3 | 2.4 | 2,016 | 6OX | B | 501 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1 | 609.522 | 6.5734 | 92.42 | 7 | 40 | 2 | 6 | 0.247332 |
5jy3 | 2.4 | 2,016 | 6OX | C | 501 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | P55055,P55055 | Oxysterols receptor LXR-beta,Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1 | 609.522 | 6.5734 | 92.42 | 7 | 40 | 2 | 6 | 0.247332 |
5jy3 | 2.4 | 2,016 | 6OX | D | 501 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1 | 609.522 | 6.5734 | 92.42 | 7 | 40 | 2 | 6 | 0.247332 |
5jyo | 2.098 | 2,016 | 63J | C | 601 | kd | = | 92 | nM | -7.036212 | BindingDB | IC50=5.0nM,Kd=92nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 | 571.585 | 4.5495 | 131.88 | 12 | 40 | 2 | 9 | 0.236898 |
5jyo | 2.098 | 2,016 | 63J | D | 601 | kd | = | 92 | nM | -7.036212 | BindingDB | IC50=5.0nM,Kd=92nM | O94925,O94925,O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 | 571.585 | 4.5495 | 131.88 | 12 | 40 | 2 | 9 | 0.236898 |
5jyo | 2.098 | 2,016 | 63J | F | 601 | kd | = | 92 | nM | -7.036212 | BindingDB | IC50=5.0nM,Kd=92nM | O94925 | Glutaminase kidney isoform, mitochondrial | O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 | 571.585 | 4.5495 | 131.88 | 12 | 40 | 2 | 9 | 0.236898 |
5jyp | 2.74 | 2,016 | ZBS | A | 601 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | O94925 | Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 | 518.668 | 5.1934 | 109.76 | 8 | 36 | 2 | 8 | 0.332055 |
5jzb | 2.102 | 2,017 | 6OT | A | 301 | ic50 | = | 0.41 | mM | -3.387216 | MOAD | ic50=0.41mM | P9WNH5 | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | NS(=O)(=O)c1cc(Cl)cc(Cl)c1 | 226.084 | 1.6408 | 60.16 | 1 | 12 | 1 | 2 | 0.790644 |
5jzb | 2.102 | 2,017 | 6OT | B | 301 | ic50 | = | 0.41 | mM | -3.387216 | MOAD | ic50=0.41mM | P9WNH5 | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | NS(=O)(=O)c1cc(Cl)cc(Cl)c1 | 226.084 | 1.6408 | 60.16 | 1 | 12 | 1 | 2 | 0.790644 |
5jzs | 2.27 | 2,017 | FGZ | B | 1000 | ic50 | = | 0.54 | mM | -3.267606 | MOAD | ic50=0.54mM | P9WNH5 | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD | O=C([O-])c1cc(Cl)c(O)c(Cl)c1 | 206.004 | 1.0625 | 60.36 | 1 | 12 | 1 | 3 | 0.746658 |
5jzy | 1.27 | 2,017 | 6OV | H | 308 | ki | = | 0.15 | nM | -9.823909 | BindingDB | Ki=0.150000nM | P00734,P00734 | Prothrombin,Prothrombin | NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])CC2CCCCC2)cc1 | 401.555 | -0.6609 | 128.66 | 7 | 29 | 4 | 2 | 0.357465 |
5k00 | 1.77 | 2,017 | 6PV | A | 401 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q14680 | Maternal embryonic leucine zipper kinase | COc1cccc(Nc2ncc(-c3ccc(C(=O)NCC(=O)Nc4ccccc4)cc3)c(OCC3CC[NH2+]CC3)n2)c1 | 567.67 | 3.6165 | 131.08 | 11 | 42 | 4 | 7 | 0.217779 |
5k0f | 1.81 | 2,016 | 6P1 | A | 302 | ic50 | = | 0.47 | uM | -6.327902 | MOAD | ic50=0.47uM | P22734,P22734 | Catechol O-methyltransferase,Catechol O-methyltransferase | COc1ccc([C@@H](C)c2cc(-c3sc(C)nc3C)[nH]n2)cc1 | 313.426 | 4.31044 | 50.8 | 4 | 22 | 1 | 4 | 0.780552 |
5k0f | 1.81 | 2,016 | 6P1 | B | 302 | ic50 | = | 0.47 | uM | -6.327902 | MOAD | ic50=0.47uM | P22734,P22734 | Catechol O-methyltransferase,Catechol O-methyltransferase | COc1ccc([C@@H](C)c2cc(-c3sc(C)nc3C)[nH]n2)cc1 | 313.426 | 4.31044 | 50.8 | 4 | 22 | 1 | 4 | 0.780552 |
5k0h | 2.2 | 2,016 | 6PK | A | 303 | ki | = | 29 | nM | -7.537602 | BindingDB | Ki=29nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 | 538.65 | -0.4116 | 165.21 | 14 | 38 | 5 | 5 | 0.138252 |
5k0i | 1.3 | 2,016 | 6PW | A | 201 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | O14684 | Prostaglandin E synthase | Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3)nc12 | 411.546 | 3.05182 | 74.69 | 4 | 30 | 2 | 5 | 0.808906 |
5k0s | 2.45 | 2,016 | 0OU | A | 601 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | P59078 | Methionine--tRNA ligase | O=c1cc(NCCC[NH2+]Cc2cc(Cl)cc(Cl)c2)[nH]c2ccccc12 | 377.295 | 3.4005 | 61.5 | 7 | 25 | 3 | 2 | 0.552971 |
5k0s | 2.45 | 2,016 | 0OU | B | 601 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | P59078 | Methionine--tRNA ligase | O=c1cc(NCCC[NH2+]Cc2cc(Cl)cc(Cl)c2)[nH]c2ccccc12 | 377.295 | 3.4005 | 61.5 | 7 | 25 | 3 | 2 | 0.552971 |
5k0s | 2.45 | 2,016 | 0OU | C | 601 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | P59078 | Methionine--tRNA ligase | O=c1cc(NCCC[NH2+]Cc2cc(Cl)cc(Cl)c2)[nH]c2ccccc12 | 377.295 | 3.4005 | 61.5 | 7 | 25 | 3 | 2 | 0.552971 |
5k0x | 2.231 | 2,017 | K0X | A | 904 | ic50 | = | 4.4 | nM | -8.356547 | MOAD | ic50=4.4nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | [NH3+][C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O | 472.589 | 1.8405 | 135.68 | 3 | 34 | 5 | 6 | 0.462556 |
5k0x | 2.231 | 2,017 | K0X | B | 903 | ic50 | = | 4.4 | nM | -8.356547 | MOAD | ic50=4.4nM | Q12866,Q12866 | Tyrosine-protein kinase Mer,Tyrosine-protein kinase Mer | [NH3+][C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O | 472.589 | 1.8405 | 135.68 | 3 | 34 | 5 | 6 | 0.462556 |
5k13 | 1.85 | 2,016 | 6Q7 | A | 501 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | P10276 | Retinoic acid receptor alpha | CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)[O-])cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1 | 473.574 | 4.2708 | 92.09 | 5 | 34 | 0 | 6 | 0.431615 |
5k1d | 1.94 | 2,017 | 5GP | A | 401 | ki | = | 20.8 | uM | -4.681937 | MOAD | Ki=20.8uM | Q99QC1 | Beta-lactamase | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
5k1f | 1.94 | 2,017 | IMP | A | 401 | ki | = | 16.2 | uM | -4.790485 | MOAD | Ki=16.2uM | Q99QC1 | Beta-lactamase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
5k1v | 2.897 | 2,017 | 6PX | A | 1002 | ic50 | = | 518 | nM | -6.28567 | BindingDB | IC50=518nM | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])c1 | 487.561 | -2.5189 | 222.03 | 11 | 35 | 8 | 6 | 0.055374 |
5k3l | 2.75 | 2,017 | 444 | A | 900 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5k3l | 2.75 | 2,017 | 444 | B | 900 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5k3l | 2.75 | 2,017 | 444 | C | 900 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5k3l | 2.75 | 2,017 | 444 | D | 900 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
5k3m | 2.894 | 2,017 | 6Q5 | A | 601 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | P51449 | Nuclear receptor ROR-gamma | C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 | 455.703 | 5.7548 | 60.36 | 1 | 33 | 1 | 3 | 0.511804 |
5k3m | 2.894 | 2,017 | 6Q5 | B | 601 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | P51449 | Nuclear receptor ROR-gamma | C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 | 455.703 | 5.7548 | 60.36 | 1 | 33 | 1 | 3 | 0.511804 |
5k3n | 2.666 | 2,017 | 6Q6 | A | 600 | ic50 | = | 57 | nM | -7.244125 | BindingDB | IC50=57nM | P51449 | Nuclear receptor ROR-gamma | COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 | 441.524 | 4.1646 | 77.46 | 6 | 32 | 1 | 6 | 0.725265 |
5k3n | 2.666 | 2,017 | 6Q6 | B | 600 | ic50 | = | 57 | nM | -7.244125 | BindingDB | IC50=57nM | P51449 | Nuclear receptor ROR-gamma | COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 | 441.524 | 4.1646 | 77.46 | 6 | 32 | 1 | 6 | 0.725265 |
5k3n | 2.666 | 2,017 | 6Q6 | C | 600 | ic50 | = | 57 | nM | -7.244125 | BindingDB | IC50=57nM | P51449 | Nuclear receptor ROR-gamma | COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 | 441.524 | 4.1646 | 77.46 | 6 | 32 | 1 | 6 | 0.725265 |
5k3n | 2.666 | 2,017 | 6Q6 | D | 600 | ic50 | = | 57 | nM | -7.244125 | BindingDB | IC50=57nM | P51449 | Nuclear receptor ROR-gamma | COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 | 441.524 | 4.1646 | 77.46 | 6 | 32 | 1 | 6 | 0.725265 |
5k4i | 1.76 | 2,016 | 6QB | A | 401 | ic50 | = | 3.1 | nM | -8.508638 | MOAD | ic50=3.1nM | P28482 | Mitogen-activated protein kinase 1 | Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1 | 440.866 | 3.1566 | 97.86 | 6 | 31 | 2 | 8 | 0.477686 |
5k4l | 3.179 | 2,016 | 6QN | A | 904 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P29375 | Lysine-specific demethylase 5A | CCNC(=O)c1c(O)c2ccncc2[nH]c1=O | 233.227 | 0.3784 | 95.08 | 2 | 17 | 3 | 4 | 0.698312 |
5k4l | 3.179 | 2,016 | 6QN | B | 904 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P29375 | Lysine-specific demethylase 5A | CCNC(=O)c1c(O)c2ccncc2[nH]c1=O | 233.227 | 0.3784 | 95.08 | 2 | 17 | 3 | 4 | 0.698312 |
5k4x | 1.37 | 2,016 | 6Q9 | A | 401 | ic50 | = | 0.38 | uM | -6.420216 | MOAD | ic50=0.38uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c[nH]nc2c1 | 291.336 | 1.70364 | 103.53 | 3 | 20 | 3 | 4 | 0.682907 |
5k4z | 1.64 | 2,016 | 6Q8 | A | 402 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Cc1[nH]c(C(=O)Nc2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc2c[nH]nc2c1 | 427.461 | 3.70004 | 119.74 | 5 | 30 | 4 | 4 | 0.388123 |
5k5e | 2.8 | 2,016 | 6QS | A | 609 | ic50 | = | 443 | nM | -6.353596 | BindingDB | IC50=443nM | P06276 | Cholinesterase | CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 | 484.596 | 5.5045 | 69.56 | 5 | 36 | 1 | 6 | 0.48418 |
5k5e | 2.8 | 2,016 | 6QS | B | 609 | ic50 | = | 443 | nM | -6.353596 | BindingDB | IC50=443nM | P06276 | Cholinesterase | CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 | 484.596 | 5.5045 | 69.56 | 5 | 36 | 1 | 6 | 0.48418 |
5k5n | 2.2 | 2,016 | 6QH | A | 4001 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl | 361.789 | 2.4152 | 95.07 | 7 | 25 | 1 | 7 | 0.649192 |
5k5n | 2.2 | 2,016 | 6QH | B | 401 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl | 361.789 | 2.4152 | 95.07 | 7 | 25 | 1 | 7 | 0.649192 |
5k6a | 1.7 | 2,017 | 6QT | A | 302 | ic50 | = | 31 | uM | -4.508638 | MOAD | ic50=31.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5k6a | 1.7 | 2,017 | 6QT | B | 302 | ic50 | = | 31 | uM | -4.508638 | MOAD | ic50=31.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5k6a | 1.7 | 2,017 | 6QT | C | 302 | ic50 | = | 31 | uM | -4.508638 | MOAD | ic50=31.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5k6a | 1.7 | 2,017 | 6QT | D | 302 | ic50 | = | 31 | uM | -4.508638 | MOAD | ic50=31.0uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5k72 | 2.22 | 2,017 | 6QY | A | 503 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1 | 344.483 | 1.7195 | 67.27 | 4 | 25 | 3 | 4 | 0.790032 |
5k72 | 2.22 | 2,017 | 6QY | B | 504 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1 | 344.483 | 1.7195 | 67.27 | 4 | 25 | 3 | 4 | 0.790032 |
5k72 | 2.22 | 2,017 | 6QY | C | 501 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1 | 344.483 | 1.7195 | 67.27 | 4 | 25 | 3 | 4 | 0.790032 |
5k72 | 2.22 | 2,017 | 6QY | D | 501 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1 | 344.483 | 1.7195 | 67.27 | 4 | 25 | 3 | 4 | 0.790032 |
5k75 | 2.03 | 2,017 | 6QX | A | 501 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1 | 317.482 | 2.0476 | 42.25 | 3 | 22 | 2 | 4 | 0.91033 |
5k75 | 2.03 | 2,017 | 6QX | B | 504 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1 | 317.482 | 2.0476 | 42.25 | 3 | 22 | 2 | 4 | 0.91033 |
5k75 | 2.03 | 2,017 | 6QX | C | 503 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1 | 317.482 | 2.0476 | 42.25 | 3 | 22 | 2 | 4 | 0.91033 |
5k75 | 2.03 | 2,017 | 6QX | D | 503 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1 | 317.482 | 2.0476 | 42.25 | 3 | 22 | 2 | 4 | 0.91033 |
5k76 | 2.74 | 2,017 | 6R1 | A | 501 | kd | = | 0.7 | nM | -9.154902 | BindingDB | IC50=5.0nM,Kd=0.700000nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | c1nc(N[C@H]2CC[C@H]([NH+]3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1 | 386.52 | 1.4901 | 76.5 | 4 | 28 | 3 | 5 | 0.742293 |
5k76 | 2.74 | 2,017 | 6R1 | B | 501 | kd | = | 0.7 | nM | -9.154902 | BindingDB | IC50=5.0nM,Kd=0.700000nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | c1nc(N[C@H]2CC[C@H]([NH+]3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1 | 386.52 | 1.4901 | 76.5 | 4 | 28 | 3 | 5 | 0.742293 |
5k7g | 2.23 | 2,017 | 6R0 | A | 503 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@H]2C[N@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k7g | 2.23 | 2,017 | 6R0 | B | 503 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@H]2C[N@@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k7g | 2.23 | 2,017 | 6R0 | C | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@H]2C[N@@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k7g | 2.23 | 2,017 | 6R0 | D | 502 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@H]2C[N@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k7h | 2.35 | 2,016 | IVC | A | 305 | kd | = | 0.99 | uM | -6.004365 | MOAD | Kd=0.99uM | Q1D4I5,Q1D4I5 | Transcriptional regulator, TetR family,Transcriptional regulator, TetR family | CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.627 | -2.8172 | 374.95 | 21 | 54 | 5 | 23 | 0.062466 |
5k7h | 2.35 | 2,016 | IVC | B | 302 | kd | = | 0.99 | uM | -6.004365 | MOAD | Kd=0.99uM | Q1D4I5,Q1D4I5 | Transcriptional regulator, TetR family,Transcriptional regulator, TetR family | CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] | 847.627 | -2.8172 | 374.95 | 21 | 54 | 5 | 23 | 0.062466 |
5k7i | 2.31 | 2,017 | 6QZ | A | 501 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@@H]2C[N@@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k7i | 2.31 | 2,017 | 6QZ | B | 502 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CN1C(=O)C[C@@H]2C[N@@H+]([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@@H]21 | 453.611 | 1.7105 | 87.58 | 4 | 33 | 3 | 5 | 0.656156 |
5k8s | 1.15 | 2,016 | CMP | A | 501 | kd | = | 6 | nM | -8.221849 | MOAD | Kd=6.0nM | Q7KQK0 | CAMP-dependent protein kinase regulatory subunit | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5k8s | 1.15 | 2,016 | CMP | B | 501 | kd | = | 6 | nM | -8.221849 | MOAD | Kd=6.0nM | Q7KQK0,Q7KQK0 | CAMP-dependent protein kinase regulatory subunit,CAMP-dependent protein kinase regulatory subunit | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5k8v | 2.25 | 2,016 | 6RE | A | 501 | ic50 | = | 460 | nM | -6.337242 | MOAD | ic50=460.0nM | Q9WVG6 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 323.337 | -3.9188 | 182.95 | 4 | 23 | 6 | 8 | 0.241536 |
5k8v | 2.25 | 2,016 | 6RE | B | 501 | ic50 | = | 460 | nM | -6.337242 | MOAD | ic50=460.0nM | Q9WVG6 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 323.337 | -3.9188 | 182.95 | 4 | 23 | 6 | 8 | 0.241536 |
5k8v | 2.25 | 2,016 | 6RE | C | 501 | ic50 | = | 460 | nM | -6.337242 | MOAD | ic50=460.0nM | Q9WVG6 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 323.337 | -3.9188 | 182.95 | 4 | 23 | 6 | 8 | 0.241536 |
5k8v | 2.25 | 2,016 | 6RE | D | 501 | ic50 | = | 460 | nM | -6.337242 | MOAD | ic50=460.0nM | Q9WVG6 | Histone-arginine methyltransferase CARM1 | NC(=[NH2+])NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 323.337 | -3.9188 | 182.95 | 4 | 23 | 6 | 8 | 0.241536 |
5k9c | 1.66 | 2,016 | MLJ | A | 402 | ic50 | = | 0.56 | uM | -6.251812 | MOAD | ic50=0.56uM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 406.404 | 3.8989 | 67.43 | 6 | 29 | 2 | 3 | 0.764764 |
5k9w | 2.01 | 2,017 | OTA | A | 402 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5ka1 | 1.84 | 2,017 | OTA | A | 301 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5ka3 | 2.141 | 2,017 | OTA | A | 401 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5ka7 | 2.061 | 2,017 | OTA | A | 303 | kd | = | 45 | uM | -4.346787 | MOAD | Kd=45.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5ka9 | 2.07 | 2,017 | OTA | A | 307 | kd | = | 39 | uM | -4.408935 | MOAD | Kd=39.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5kab | 1.968 | 2,017 | OTA | A | 306 | ki | = | 11,500 | nM | -4.939302 | BindingDB | IC50=500000nM,Ki=11500nM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5kad | 1.9 | 2,017 | OTA | A | 401 | kd | = | 37 | uM | -4.431798 | MOAD | Kd=37.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5kad | 1.9 | 2,017 | OTA | B | 401 | kd | = | 37 | uM | -4.431798 | MOAD | Kd=37.0uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2 | 269.258 | -3.5805 | 125.97 | 2 | 18 | 2 | 6 | 0.536789 |
5kam | 2.481 | 2,016 | IMP | A | 3301 | ki | = | 77.3 | uM | -4.111821 | MOAD | Ki=77.3uM | Q07010 | Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
5kam | 2.481 | 2,016 | IMP | C | 301 | ki | = | 77.3 | uM | -4.111821 | MOAD | Ki=77.3uM | Q07010 | Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 346.192 | -3.4159 | 185.68 | 4 | 23 | 3 | 11 | 0.470622 |
5kat | 2.101 | 2,016 | P4P | A | 201 | kd | = | 78.7 | uM | -4.104025 | MOAD | Kd=78.7uM | A0A0H3JRN6 | SA2223 protein | c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 339.398 | 4.306 | 0 | 4 | 25 | 0 | 0 | 0.486256 |
5kau | 1.95 | 2,016 | RHQ | A | 201 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | A0A0H3JRN6 | SA2223 protein | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 442.559 | 6.35054 | 63.83 | 6 | 33 | 1 | 5 | 0.279082 |
5kax | 2.0 | 2,016 | RHQ | A | 201 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | Q8KFZ1 | CTR107 protein | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 442.559 | 6.35054 | 63.83 | 6 | 33 | 1 | 5 | 0.279082 |
5kax | 2.0 | 2,016 | RHQ | B | 201 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | Q8KFZ1 | CTR107 protein | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 442.559 | 6.35054 | 63.83 | 6 | 33 | 1 | 5 | 0.279082 |
5kb3 | 1.399 | 2,016 | 4CT | A | 301 | kd | = | 570 | pM | -9.244125 | MOAD | Kd=570.0pM | Q9ZMY2 | Aminodeoxyfutalosine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c12 | 390.92 | 1.3614 | 92.26 | 5 | 26 | 4 | 5 | 0.493617 |
5kbe | 2.5 | 2,016 | IPH | A | 602 | kd | = | 0.46 | uM | -6.337242 | MOAD | Kd=0.46uM | Q43965 | MopR | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
5kbe | 2.5 | 2,016 | IPH | B | 302 | kd | = | 0.46 | uM | -6.337242 | MOAD | Kd=0.46uM | Q43965 | MopR | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
5kbf | 2.0 | 2,016 | CMP | A | 501 | kd | = | 1.2 | nM | -8.920819 | MOAD | Kd=1.2nM | Q7KQK0 | CAMP-dependent protein kinase regulatory subunit, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5kbf | 2.0 | 2,016 | CMP | A | 502 | kd | = | 1.2 | nM | -8.920819 | MOAD | Kd=1.2nM | Q7KQK0 | CAMP-dependent protein kinase regulatory subunit, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5kbf | 2.0 | 2,016 | CMP | B | 501 | kd | = | 1.2 | nM | -8.920819 | MOAD | Kd=1.2nM | Q7KQK0 | CAMP-dependent protein kinase regulatory subunit, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5kbf | 2.0 | 2,016 | CMP | B | 502 | kd | = | 1.2 | nM | -8.920819 | MOAD | Kd=1.2nM | Q7KQK0 | CAMP-dependent protein kinase regulatory subunit, putative | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5kbq | 2.58 | 2,016 | IPV | A | 601 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM | Q13153 | Serine/threonine-protein kinase PAK 1 | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1 | 483.594 | 3.02892 | 107.89 | 7 | 34 | 2 | 9 | 0.524155 |
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