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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5coq | 2.3 | 2,015 | TCU | D | 301 | ki | = | 427.5 | nM | -6.369064 | MOAD | Ki=427.5nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
5cp5 | 1.79 | 2,016 | EB0 | A | 201 | kd | = | 1.234 | uM | -5.908685 | MOAD | Kd=1.234uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23 | 370.405 | 3.7598 | 66.48 | 4 | 26 | 1 | 3 | 0.760401 |
5cp8 | 2.4 | 2,015 | TCU | A | 301 | ki | = | 1,570.6 | nM | -5.803934 | MOAD | Ki=1570.6nM | P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
5cpe | 1.62 | 2,016 | EB2 | A | 203 | ic50 | = | 0.45 | uM | -6.346787 | MOAD | ic50=0.45uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCCC4)ccc1c23 | 372.49 | 3.821 | 66.48 | 4 | 26 | 1 | 3 | 0.82985 |
5cph | 1.2 | 2,016 | EVO | A | 301 | ic50 | = | 840,000 | nM | -3.075721 | BindingDB | IC50=840000nM | P0A0K8 | DNA gyrase subunit B | O=C1Nc2ccccc2/C1=C\c1cccnc1 | 222.247 | 2.5743 | 41.99 | 1 | 17 | 1 | 2 | 0.753332 |
5cph | 1.2 | 2,016 | EVO | B | 302 | ic50 | = | 840,000 | nM | -3.075721 | BindingDB | IC50=840000nM | P0A0K8 | DNA gyrase subunit B | O=C1Nc2ccccc2C1=Cc1cccnc1 | 222.247 | 2.5743 | 41.99 | 1 | 17 | 1 | 2 | 0.753332 |
5cpl | 1.57 | 2,016 | 536 | A | 401 | kd | < | 25 | uM | -4.60206 | MOAD | Kd<25.0uM | Q9R9V9,Q9R9V9 | Xenobiotic reductase,Xenobiotic reductase | NC(=O)C1=CN(Cc2ccccc2)CCC1 | 216.284 | 1.6516 | 46.33 | 3 | 16 | 1 | 2 | 0.83472 |
5cpl | 1.57 | 2,016 | 536 | B | 401 | kd | < | 25 | uM | -4.60206 | MOAD | Kd<25.0uM | Q9R9V9,Q9R9V9 | Xenobiotic reductase,Xenobiotic reductase | NC(=O)C1=CN(Cc2ccccc2)CCC1 | 216.284 | 1.6516 | 46.33 | 3 | 16 | 1 | 2 | 0.83472 |
5cpr | 2.22 | 2,017 | 539 | B | 403 | kd | = | 27.8 | nM | -7.555955 | MOAD | Kd=27.8nM | Q4FZB7 | Histone-lysine N-methyltransferase SUV420H1 | Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl | 359.26 | 5.3531 | 50.7 | 3 | 24 | 1 | 4 | 0.684607 |
5cqa | 2.13 | 2,015 | 2LY | A | 2001 | ic50 | = | 241,000 | nM | -3.617983 | BindingDB | IC50=241000nM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CNC(=O)c1scc2c1OCCO2 | 199.231 | 0.8789 | 47.56 | 1 | 13 | 1 | 4 | 0.729962 |
5cqt | 1.6 | 2,016 | EB3 | A | 201 | kd | = | 0.124 | uM | -6.906578 | MOAD | Kd=0.124uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23 | 358.463 | 3.4309 | 66.48 | 4 | 25 | 1 | 3 | 0.910436 |
5cr1 | 1.545 | 2,015 | T44 | A | 201 | ic50 | = | 10,500 | nM | -4.978811 | BindingDB | IC50=10500nM | P02766,P02766 | Transthyretin,Transthyretin | [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
5cr1 | 1.545 | 2,015 | STL | B | 201 | kd | = | 470 | nM | -6.327902 | BindingDB | Kd=470nM | P02766,P02766 | Transthyretin,Transthyretin | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 228.247 | 2.9738 | 60.69 | 2 | 17 | 3 | 3 | 0.692341 |
5cr5 | 1.61 | 2,015 | EL1 | A | 402 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1 | 578.51 | 4.2022 | 104.81 | 7 | 35 | 2 | 6 | 0.437544 |
5cr5 | 1.61 | 2,015 | EL1 | B | 402 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | O15382,O15382 | Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial | CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1 | 578.51 | 4.2022 | 104.81 | 7 | 35 | 2 | 6 | 0.437544 |
5crm | 1.99 | 2,016 | EB5 | A | 203 | ic50 | = | 1.09 | uM | -5.962574 | MOAD | ic50=1.09uM | O60885 | Bromodomain-containing protein 4 | CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC | 304.371 | 2.1181 | 66.48 | 4 | 21 | 1 | 3 | 0.940571 |
5crz | 2.12 | 2,016 | EB7 | A | 204 | ic50 | = | 0.45 | uM | -6.346787 | MOAD | ic50=0.45uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4Cl)ccc1c23 | 404.85 | 4.4132 | 66.48 | 4 | 27 | 1 | 3 | 0.699832 |
5cs6 | 1.88 | 2,016 | K82 | A | 407 | kd | = | 630 | uM | -3.200659 | MOAD | Kd=630.0uM | P68400 | Casein kinase II subunit alpha | CCCOc1ccc(C[NH3+])cc1Cl | 200.689 | 1.8707 | 36.87 | 4 | 13 | 1 | 1 | 0.791866 |
5cs6 | 1.88 | 2,016 | K82 | A | 404 | kd | = | 630 | uM | -3.200659 | MOAD | Kd=630.0uM | P68400 | Casein kinase II subunit alpha | CCCOc1ccc(C[NH3+])cc1Cl | 200.689 | 1.8707 | 36.87 | 4 | 13 | 1 | 1 | 0.791866 |
5cs6 | 1.88 | 2,016 | K82 | A | 406 | kd | = | 630 | uM | -3.200659 | MOAD | Kd=630.0uM | P68400 | Casein kinase II subunit alpha | CCCOc1ccc(C[NH3+])cc1Cl | 200.689 | 1.8707 | 36.87 | 4 | 13 | 1 | 1 | 0.791866 |
5cs6 | 1.88 | 2,016 | K82 | A | 405 | kd | = | 630 | uM | -3.200659 | MOAD | Kd=630.0uM | P68400 | Casein kinase II subunit alpha | CCCOc1ccc(C[NH3+])cc1Cl | 200.689 | 1.8707 | 36.87 | 4 | 13 | 1 | 1 | 0.791866 |
5cs8 | 1.62 | 2,016 | EB8 | A | 201 | ic50 | = | 2.29 | uM | -5.640165 | MOAD | ic50=2.29uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4C(=O)OC)ccc1c23 | 410.451 | 3.4073 | 92.78 | 5 | 29 | 1 | 5 | 0.650945 |
5csd | 1.45 | 2,016 | ACD | A | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7,A0A093VKV7,A0A093VKV7 | Envelope glycoprotein,Envelope glycoprotein,Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csd | 1.45 | 2,016 | ACD | A | 202 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7 | Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csd | 1.45 | 2,016 | ACD | B | 202 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7 | Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csd | 1.45 | 2,016 | ACD | B | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7,A0A093VKV7,A0A093VKV7 | Envelope glycoprotein,Envelope glycoprotein,Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csd | 1.45 | 2,016 | ACD | C | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7,A0A093VKV7 | Envelope glycoprotein,Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csd | 1.45 | 2,016 | ACD | D | 201 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | A0A093VKV7,A0A093VKV7 | Envelope glycoprotein,Envelope glycoprotein | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
5csh | 1.59 | 2,016 | 54E | A | 401 | kd | = | 270 | uM | -3.568636 | MOAD | Kd=270.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 218.707 | 2.7489 | 27.64 | 2 | 15 | 1 | 0 | 0.803093 |
5csh | 1.59 | 2,016 | 54E | A | 402 | kd | = | 270 | uM | -3.568636 | MOAD | Kd=270.0uM | P68400,P68400 | Casein kinase II subunit alpha,Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 218.707 | 2.7489 | 27.64 | 2 | 15 | 1 | 0 | 0.803093 |
5csh | 1.59 | 2,016 | 54E | B | 403 | kd | = | 270 | uM | -3.568636 | MOAD | Kd=270.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 218.707 | 2.7489 | 27.64 | 2 | 15 | 1 | 0 | 0.803093 |
5csh | 1.59 | 2,016 | 54E | B | 404 | kd | = | 270 | uM | -3.568636 | MOAD | Kd=270.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 218.707 | 2.7489 | 27.64 | 2 | 15 | 1 | 0 | 0.803093 |
5csp | 1.5 | 2,016 | 54G | A | 401 | kd | = | 58 | uM | -4.236572 | MOAD | Kd=58.0uM | P68400 | Casein kinase II subunit alpha | Cc1ccc(O)c(C(=O)[O-])c1 | 151.141 | 0.06412 | 60.36 | 1 | 11 | 1 | 3 | 0.617139 |
5csv | 1.375 | 2,016 | GAB | A | 403 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | P68400 | Casein kinase II subunit alpha | Nc1cccc(C(=O)[O-])c1 | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
5csw | 2.66 | 2,016 | P06 | A | 801 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM,EC50=529nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
5csw | 2.66 | 2,016 | P06 | B | 801 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM,EC50=529nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | 519.574 | 5.3649 | 110.86 | 5 | 35 | 2 | 7 | 0.367049 |
5csx | 2.51 | 2,016 | 54J | A | 801 | kd | = | 0.33 | nM | -9.481486 | BindingDB | IC50=0.400000nM,Kd=0.330000nM | P15056 | Serine/threonine-protein kinase B-raf | CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)[C@H]4CC[N@H+](CC)CC4)ccc32)c1F | 570.69 | 3.4158 | 97.45 | 9 | 40 | 2 | 7 | 0.320261 |
5ct7 | 3.17 | 2,015 | 55J | A | 801 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,IC50=40nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21 | 518.421 | 6.9319 | 80.65 | 5 | 37 | 2 | 6 | 0.246731 |
5ct7 | 3.17 | 2,015 | 55J | B | 801 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM,IC50=40nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21 | 518.421 | 6.9319 | 80.65 | 5 | 37 | 2 | 6 | 0.246731 |
5ctl | 2.51 | 2,016 | EB9 | A | 201 | ic50 | = | 300 | nM | -6.522879 | BindingDB | IC50=300nM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4)ccc1c23 | 352.415 | 3.6207 | 66.48 | 4 | 25 | 1 | 3 | 0.779745 |
5ctw | 1.48 | 2,016 | 55D | A | 301 | ic50 | = | 50,000 | nM | -4.30103 | BindingDB | IC50=50000nM | P0A0K8 | DNA gyrase subunit B | CCCC(=O)Nc1sccc1C(N)=O | 212.274 | 1.5856 | 72.19 | 4 | 14 | 2 | 3 | 0.794995 |
5ctw | 1.48 | 2,016 | 55D | B | 301 | ic50 | = | 50,000 | nM | -4.30103 | BindingDB | IC50=50000nM | P0A0K8 | DNA gyrase subunit B | CCCC(=O)Nc1sccc1C(N)=O | 212.274 | 1.5856 | 72.19 | 4 | 14 | 2 | 3 | 0.794995 |
5ctx | 1.6 | 2,016 | 55G | B | 303 | ic50 | = | 1.32 | uM | -5.879426 | MOAD | ic50=1.32uM | P0A0K8 | DNA gyrase subunit B | O=c1cc(-c2ccccc2)c2c(-c3cnc(-c4cccnc4)s3)[nH]nc2[nH]1 | 371.425 | 4.1037 | 87.32 | 3 | 27 | 2 | 5 | 0.499685 |
5cty | 1.6 | 2,016 | 55H | B | 305 | ic50 | = | 0.265 | uM | -6.576754 | MOAD | ic50=0.265uM | P0A0K8 | DNA gyrase subunit B | O=c1ccc2c(-c3cnc(-c4cccnc4)s3)[nH]nc2[nH]1 | 295.327 | 2.4367 | 87.32 | 2 | 21 | 2 | 5 | 0.594319 |
5cu0 | 2.18 | 2,016 | 54G | A | 403 | kd | = | 58,000 | nM | -4.236572 | BindingDB | Kd=58000nM | P68400 | Casein kinase II subunit alpha | Cc1ccc(O)c(C(=O)[O-])c1 | 151.141 | 0.06412 | 60.36 | 1 | 11 | 1 | 3 | 0.617139 |
5cu0 | 2.18 | 2,016 | 54G | B | 403 | kd | = | 58,000 | nM | -4.236572 | BindingDB | Kd=58000nM | P68400 | Casein kinase II subunit alpha | Cc1ccc(O)c(C(=O)[O-])c1 | 151.141 | 0.06412 | 60.36 | 1 | 11 | 1 | 3 | 0.617139 |
5cu2 | 1.705 | 2,016 | 54G | A | 404 | kd | = | 58,000 | nM | -4.236572 | BindingDB | Kd=58000nM | P68400 | Casein kinase II subunit alpha | Cc1ccc(O)c(C(=O)[O-])c1 | 151.141 | 0.06412 | 60.36 | 1 | 11 | 1 | 3 | 0.617139 |
5cu2 | 1.705 | 2,016 | 54G | B | 403 | kd | = | 58,000 | nM | -4.236572 | BindingDB | Kd=58000nM | P68400 | Casein kinase II subunit alpha | Cc1ccc(O)c(C(=O)[O-])c1 | 151.141 | 0.06412 | 60.36 | 1 | 11 | 1 | 3 | 0.617139 |
5cu3 | 1.787 | 2,016 | 54S | A | 404 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P68400 | Casein kinase II subunit alpha | O=C(CC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)[O-])c1 | 479.964 | 1.969 | 114.94 | 11 | 34 | 3 | 4 | 0.364556 |
5cu3 | 1.787 | 2,016 | 54S | B | 403 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P68400 | Casein kinase II subunit alpha | O=C(CC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)[O-])c1 | 479.964 | 1.969 | 114.94 | 11 | 34 | 3 | 4 | 0.364556 |
5cu4 | 1.56 | 2,016 | 54S | A | 404 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | P68400 | Casein kinase II subunit alpha | O=C(CC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)[O-])c1 | 479.964 | 1.969 | 114.94 | 11 | 34 | 3 | 4 | 0.364556 |
5cuh | 1.83 | 2,016 | LTQ | A | 306 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1 | 411.509 | 0.1138 | 116.98 | 4 | 27 | 2 | 7 | 0.533537 |
5cuh | 1.83 | 2,016 | LTQ | B | 306 | ic50 | = | 24,000 | nM | -4.619789 | BindingDB | IC50=24000nM | P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1 | 411.509 | 0.1138 | 116.98 | 4 | 27 | 2 | 7 | 0.533537 |
5cuq | 1.696 | 2,016 | NSC | A | 301 | ic50 | = | 7.7 | uM | -5.113509 | MOAD | ic50=7.7uM | C0LMU0 | Nonstructural protein NS5 | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 | 372.432 | 4.20824 | 118.95 | 2 | 28 | 4 | 5 | 0.420176 |
5cuq | 1.696 | 2,016 | NSC | B | 301 | ic50 | = | 7.7 | uM | -5.113509 | MOAD | ic50=7.7uM | C0LMU0 | Nonstructural protein NS5 | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 | 372.432 | 4.20824 | 118.95 | 2 | 28 | 4 | 5 | 0.420176 |
5cwa | 2.1 | 2,015 | 0GA | A | 604 | ic50 | = | 17 | uM | -4.769551 | MOAD | ic50=17.0uM | P9WFX2 | Anthranilate synthase component 1 | C/C=C(\Oc1cccc(C(=O)[O-])c1O)C(=O)[O-] | 236.179 | -1.2118 | 109.72 | 4 | 17 | 1 | 6 | 0.51838 |
5cxh | 1.9 | 2,015 | 55M | A | 701 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P43405 | Tyrosine-protein kinase SYK | COc1ccc(-c2cc3ncsc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc1OC | 399.472 | 3.2789 | 82.57 | 6 | 28 | 1 | 7 | 0.684987 |
5cxk | 1.9 | 2,015 | BCT | A | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxk | 1.9 | 2,015 | BCT | B | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxk | 1.9 | 2,015 | BCT | C | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxk | 1.9 | 2,015 | BCT | D | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxk | 1.9 | 2,015 | BCT | G | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxk | 1.9 | 2,015 | BCT | H | 302 | ki | = | 5,900,000 | nM | -2.229148 | BindingDB | Ki=5900000nM | A0A086SLX8,A0A086SLX8 | Carbonic anhydrase,Carbonic anhydrase | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
5cxz | 1.7 | 2,015 | 55U | A | 703 | ic50 | = | 552 | nM | -6.258061 | MOAD | ic50=552.0nM | P43405 | Tyrosine-protein kinase SYK | CN(C)c1ccc(-c2cc3ncccc3c(NCCC[NH3+])n2)cc1 | 322.436 | 2.4067 | 68.69 | 6 | 24 | 2 | 4 | 0.683913 |
5cy3 | 1.76 | 2,015 | 55Y | A | 701 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P43405 | Tyrosine-protein kinase SYK | C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1 | 344.396 | 2.5725 | 78.27 | 4 | 24 | 1 | 7 | 0.786903 |
5cy9 | 1.55 | 2,016 | E0A | A | 202 | kd | = | 0.218 | uM | -6.661544 | MOAD | Kd=0.218uM | O60885 | Bromodomain-containing protein 4 | CCCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC | 332.425 | 3.3617 | 66.48 | 6 | 23 | 1 | 3 | 0.881822 |
5cyv | 1.52 | 2,015 | WCA | B | 202 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q0S6D0,Q0S6D0 | Transcriptional regulator,Transcriptional regulator | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1 | 909.654 | -2.4443 | 395.18 | 21 | 59 | 6 | 24 | 0.036705 |
5cyv | 1.52 | 2,015 | WCA | B | 201 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q0S6D0,Q0S6D0 | Transcriptional regulator,Transcriptional regulator | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1 | 909.654 | -2.4443 | 395.18 | 21 | 59 | 6 | 24 | 0.036705 |
5czb | 1.96 | 2,016 | 55W | A | 601 | ic50 | = | 0.0257 | uM | -7.590067 | MOAD | ic50=0.0257uM | O92972 | NS5B | CO[P@@](=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)[O-])c1ccc(C)cc1C | 530.505 | 3.02986 | 152.49 | 7 | 38 | 2 | 10 | 0.302423 |
5czb | 1.96 | 2,016 | 55W | B | 601 | ic50 | = | 0.0257 | uM | -7.590067 | MOAD | ic50=0.0257uM | O92972 | NS5B | CO[P@@](=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)[O-])c1ccc(C)cc1C | 530.505 | 3.02986 | 152.49 | 7 | 38 | 2 | 10 | 0.302423 |
5czk | 2.39 | 2,015 | 57Z | A | 701 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P05804 | Beta-glucuronidase | Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1 | 397.5 | 3.04184 | 88.59 | 5 | 28 | 4 | 4 | 0.390968 |
5czk | 2.39 | 2,015 | 57Z | B | 701 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P05804 | Beta-glucuronidase | Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1 | 397.5 | 3.04184 | 88.59 | 5 | 28 | 4 | 4 | 0.390968 |
5czm | 1.303 | 2,016 | R47 | A | 306 | ki | = | 0.26 | nM | -9.585027 | BindingDB | Ki=0.260000nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P@@](=O)([O-])c1ccc(Br)cc1 | 814.99 | 1.0622 | 247.71 | 18 | 52 | 3 | 11 | 0.119912 |
5d0c | 1.49 | 2,016 | E0B | A | 206 | kd | = | 2.34 | uM | -5.630784 | MOAD | Kd=2.34uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23 | 415.515 | 2.3567 | 86.79 | 5 | 29 | 1 | 4 | 0.812203 |
5d0r | 2.24 | 2,016 | B1T | A | 501 | kd | = | 0.43 | uM | -6.366532 | MOAD | Kd=0.43uM | Q96PN6 | Adenylate cyclase type 10 | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
5d1b | 2.9 | 2,015 | TSN | A | 404 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
5d1b | 2.9 | 2,015 | TSN | B | 404 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
5d1j | 1.8 | 2,015 | 56H | A | 4000 | ic50 | = | 48 | nM | -7.318759 | MOAD | ic50=48.0nM | P24941 | Cyclin-dependent kinase 2 | CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CC[NH2+]CC3)s2)o1 | 381.547 | 2.6328 | 84.63 | 5 | 25 | 2 | 6 | 0.777955 |
5d1s | 2.1 | 2,015 | 56Q | A | 801 | ic50 | = | 9.6 | uM | -5.017729 | MOAD | ic50=9.6uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)ccc1F | 290.316 | 0.64852 | 86.71 | 4 | 19 | 2 | 4 | 0.629394 |
5d1t | 2.2 | 2,015 | 56R | A | 802 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | P15917 | Lethal factor | Cc1cc(S(=O)(=O)N(Cc2cccc(C[NH3+])c2)[C@H](C)C(=O)NO)ccc1F | 396.464 | 0.96082 | 114.35 | 7 | 27 | 3 | 4 | 0.477647 |
5d24 | 1.65 | 2,016 | L26 | A | 201 | kd | = | 5.8 | uM | -5.236572 | MOAD | Kd=5.8uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O | 343.383 | 2.20452 | 114.28 | 7 | 25 | 3 | 4 | 0.668577 |
5d25 | 1.7 | 2,016 | 56M | A | 201 | kd | = | 0.46 | uM | -6.337242 | MOAD | Kd=0.46uM | O60885 | Bromodomain-containing protein 4 | CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 | 407.492 | 2.82254 | 119.57 | 7 | 28 | 3 | 5 | 0.481523 |
5d26 | 1.82 | 2,016 | L28 | A | 201 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(N)=O | 422.507 | 1.97282 | 145.59 | 8 | 29 | 4 | 5 | 0.480545 |
5d29 | 1.8 | 2,016 | 5Q1 | A | 818 | ic50 | = | 97 | nM | -7.013228 | MOAD | ic50=97.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C(CC[C@@H](Cc1ccc(C(=O)[O-])cc1)C(=O)[O-])NO | 279.248 | -1.7557 | 129.59 | 7 | 20 | 2 | 6 | 0.449182 |
5d2r | 1.9 | 2,016 | 56W | A | 523 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | B5ZAD9 | Conserved hypothetical secreted protein | CC(=O)N[C@H](CC[P@@](=O)([O-])C[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] | 393.309 | -5.8337 | 217.26 | 13 | 26 | 2 | 9 | 0.284172 |
5d3f | 2.74 | 2,016 | FSC | B | 301 | kd | = | 700 | nM | -6.154902 | BindingDB | Kd=700nM | P13569,P63104 | Cystic fibrosis transmembrane conductance regulator,14-3-3 protein zeta/delta | C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O | 680.832 | 2.6075 | 170.44 | 12 | 48 | 4 | 12 | 0.175856 |
5d3h | 1.7 | 2,016 | 57G | A | 201 | kd | = | 7.9 | uM | -5.102373 | MOAD | Kd=7.9uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(=O)CO | 437.518 | 2.04892 | 139.8 | 9 | 30 | 4 | 6 | 0.349627 |
5d3j | 1.7 | 2,016 | L33 | A | 201 | kd | = | 5.7 | uM | -5.244125 | MOAD | Kd=5.7uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)[nH]c(C)c1C(C)=O | 405.52 | 3.37092 | 99.34 | 8 | 28 | 2 | 4 | 0.657808 |
5d3l | 1.5 | 2,016 | 57F | A | 201 | kd | = | 0.88 | uM | -6.055517 | MOAD | Kd=0.88uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)c(C)cc2O)[nH]c(C)c1C(C)=O | 435.546 | 3.38494 | 119.57 | 8 | 30 | 3 | 5 | 0.433668 |
5d3n | 2.15 | 2,016 | L40 | A | 201 | kd | = | 9.2 | uM | -5.036212 | MOAD | Kd=9.2uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)[nH]c(C)c1C(C)=O | 377.466 | 2.55694 | 108.13 | 6 | 26 | 3 | 4 | 0.672341 |
5d3p | 1.95 | 2,016 | 57E | A | 201 | kd | = | 7.4 | uM | -5.130768 | MOAD | Kd=7.4uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)n2ccc3ccc(S(=O)(=O)NC)cc32)[nH]c(C)c1C(C)=O | 387.461 | 2.63942 | 101.03 | 5 | 27 | 2 | 5 | 0.657263 |
5d3s | 1.75 | 2,016 | 579 | A | 201 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[nH]c(C)c1C(C)=O | 437.493 | 2.50042 | 108.57 | 6 | 30 | 2 | 5 | 0.675284 |
5d3t | 1.93 | 2,016 | 56Y | A | 201 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | O60885 | Bromodomain-containing protein 4 | CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O | 341.411 | 2.45922 | 96.26 | 6 | 25 | 2 | 3 | 0.789941 |
5d3u | 1.45 | 2,016 | TRP | A | 502 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | C9ZDC6 | P450-like protein | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5d3u | 1.45 | 2,016 | TRP | B | 502 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | C9ZDC6 | P450-like protein | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
5d3x | 1.69 | 2,016 | 4IP | A | 501 | kd | = | 440 | nM | -6.356547 | MOAD | Kd=440.0nM | Q8TCU6 | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
5d3x | 1.69 | 2,016 | 4IP | B | 501 | kd | = | 440 | nM | -6.356547 | MOAD | Kd=440.0nM | Q8TCU6 | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
5d3y | 1.95 | 2,016 | 4IP | A | 501 | kd | = | 440 | nM | -6.356547 | MOAD | Kd=440.0nM | Q8TCU6 | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
5d3y | 1.95 | 2,016 | 4IP | B | 501 | kd | = | 440 | nM | -6.356547 | MOAD | Kd=440.0nM | Q8TCU6 | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein | O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 492.008 | -8.4226 | 330.14 | 8 | 28 | 2 | 18 | 0.296895 |
5d40 | 1.51 | 2,016 | TRP | A | 502 | kd | = | 4.9 | uM | -5.309804 | MOAD | Kd=4.9uM | C9ZDC6 | P450-like protein | [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 204.229 | -0.9292 | 83.56 | 3 | 15 | 2 | 2 | 0.67672 |
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