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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6cmj | 2.4 | 2,018 | F6J | A | 501 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q96RR4 | Calcium/calmodulin-dependent protein kinase kinase 2 | CC(C)Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)[O-] | 369.444 | 4.4589 | 68.81 | 5 | 28 | 1 | 3 | 0.564631 |
6cmj | 2.4 | 2,018 | F6J | B | 501 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q96RR4 | Calcium/calmodulin-dependent protein kinase kinase 2 | CC(C)Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)[O-] | 369.444 | 4.4589 | 68.81 | 5 | 28 | 1 | 3 | 0.564631 |
6cmr | 2.21 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6cms | 2.68 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6cn5 | 2.3 | 2,018 | F7M | A | 601 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P51449 | Nuclear receptor ROR-gamma | Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21 | 469.589 | 4.98358 | 91.02 | 4 | 35 | 1 | 5 | 0.583153 |
6cn5 | 2.3 | 2,018 | F7M | B | 601 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P51449 | Nuclear receptor ROR-gamma | Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21 | 469.589 | 4.98358 | 91.02 | 4 | 35 | 1 | 5 | 0.583153 |
6cn6 | 2.45 | 2,018 | F7J | A | 4000 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P51449 | Nuclear receptor ROR-gamma | Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C | 468.601 | 5.5069 | 78.13 | 4 | 35 | 1 | 4 | 0.548607 |
6cnj | NMR | 2,018 | NCT | A | 402 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P43681,P17787 | Neuronal acetylcholine receptor subunit alpha-4,Neuronal acetylcholine receptor subunit beta-2 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6cnj | NMR | 2,018 | NCT | D | 402 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P17787,P43681 | Neuronal acetylcholine receptor subunit beta-2,Neuronal acetylcholine receptor subunit alpha-4 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6cnk | NMR | 2,018 | NCT | A | 405 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P43681,P43681 | Neuronal acetylcholine receptor subunit alpha-4,Neuronal acetylcholine receptor subunit alpha-4 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6cnk | NMR | 2,018 | NCT | B | 402 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P17787,P43681 | Neuronal acetylcholine receptor subunit beta-2,Neuronal acetylcholine receptor subunit alpha-4 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6cnk | NMR | 2,018 | NCT | D | 401 | ki | = | 2 | nM | -8.69897 | BindingDB | Ki=2nM,IC50=430nM,EC50=2400nM | P17787,P43681 | Neuronal acetylcholine receptor subunit beta-2,Neuronal acetylcholine receptor subunit alpha-4 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6cpa | 2.0 | 1,991 | ZAF | A | 309 | ki | = | 3 | pM | -11.522879 | MOAD | Ki=3.0pM | P00730 | CARBOXYPEPTIDASE A | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)([O-])O[C@@H](Cc1ccccc1)C(=O)[O-] | 476.422 | 0.6947 | 156.92 | 11 | 33 | 2 | 8 | 0.448779 |
6cpw | 1.85 | 2,018 | F8V | A | 403 | ic50 | = | 5.6 | nM | -8.251812 | MOAD | ic50=5.6nM | P63086 | Mitogen-activated protein kinase 1 | CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[N@@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 | 651.792 | 3.5037 | 111.55 | 8 | 47 | 3 | 7 | 0.235677 |
6cq0 | 3.19 | 2,018 | F8M | A | 801 | ic50 | = | 3,760 | nM | -5.424812 | BindingDB | IC50=3760nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | C[NH+](C)CCCc1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1 | 341.367 | -0.636 | 113.69 | 5 | 25 | 2 | 6 | 0.597105 |
6cq1 | 1.69921037793 | 2,019 | F8J | A | 201 | kd | = | 219 | uM | -3.659556 | MOAD | Kd=219.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CC(C)NC(=O)Cn1cc(C[NH+]2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 | 546.765 | 2.5066 | 81.56 | 9 | 39 | 5 | 4 | 0.208608 |
6cq1 | 1.69921037793 | 2,019 | F8J | B | 201 | kd | = | 219 | uM | -3.659556 | MOAD | Kd=219.0uM | P41182,P41182 | B-cell lymphoma 6 protein,B-cell lymphoma 6 protein | CC(C)NC(=O)Cn1cc(C[NH+]2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 | 546.765 | 2.5066 | 81.56 | 9 | 39 | 5 | 4 | 0.208608 |
6cq4 | 3.2 | 2,018 | F8P | A | 801 | ic50 | = | 370 | nM | -6.431798 | BindingDB | IC50=370nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | Nc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)[O-] | 373.335 | 2.5798 | 109.25 | 2 | 27 | 1 | 6 | 0.691666 |
6cq5 | 3.354 | 2,018 | F8S | A | 801 | ic50 | = | 830 | nM | -6.080922 | BindingDB | IC50=830nM | Q9UHD2 | Serine/threonine-protein kinase TBK1 | Nc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)[O-] | 387.393 | 0.5791 | 143.39 | 2 | 27 | 1 | 8 | 0.628913 |
6cqf | 2.246 | 2,018 | F97 | A | 301 | ic50 | = | 0.0045 | uM | -8.346787 | MOAD | ic50=0.0045uM | Q92918 | Mitogen-activated protein kinase kinase kinase kinase 1 | CC(C)n1ncc2cnc(Nc3cc([C@@H]4CC[NH2+]C4)nc(N4CCC(F)(F)C4)n3)cc21 | 429.499 | 2.4419 | 88.37 | 5 | 31 | 2 | 7 | 0.647818 |
6cqu | 2.308 | 2,018 | HI6 | A | 601 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqu | 2.308 | 2,018 | HI6 | B | 601 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N\O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqv | 2.601 | 2,018 | HI6 | A | 601 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqv | 2.601 | 2,018 | HI6 | B | 601 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqw | 2.278 | 2,018 | HI6 | A | 607 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqw | 2.278 | 2,018 | HI6 | B | 606 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqy | 2.449 | 2,018 | HI6 | A | 605 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cqy | 2.449 | 2,018 | HI6 | B | 605 | kd | = | 93,000 | nM | -4.031517 | BindingDB | IC50=667800nM,Kd=93000nM | P22303 | Acetylcholinesterase | NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1 | 288.307 | -0.1996 | 92.67 | 6 | 21 | 2 | 4 | 0.333553 |
6cre | 1.58 | 2,019 | F9G | A | 203 | kd | = | 1,745 | uM | -2.758205 | MOAD | Kd=1745.0uM | Q9NAV7 | Dehaloperoxidase B | COc1ccc(Br)cc1O | 203.035 | 2.1633 | 29.46 | 1 | 10 | 1 | 2 | 0.75717 |
6crg | 2.75 | 2,018 | 5OD | A | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6crg | 2.75 | 2,018 | 5OD | B | 601 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70.0nM | Q06124 | Tyrosine-protein phosphatase non-receptor type 11 | CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1 | 353.277 | 2.6334 | 82.68 | 2 | 23 | 2 | 4 | 0.869545 |
6cs8 | 1.749 | 2,018 | F9Y | A | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121 | Signal recognition particle receptor FtsY | N#Cc1ccc2cc[nH]c2c1 | 142.161 | 2.03958 | 39.58 | 0 | 11 | 1 | 1 | 0.600255 |
6cs8 | 1.749 | 2,018 | F9Y | B | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121 | Signal recognition particle receptor FtsY | N#Cc1ccc2cc[nH]c2c1 | 142.161 | 2.03958 | 39.58 | 0 | 11 | 1 | 1 | 0.600255 |
6cs9 | 1.85 | 2,018 | PIO | A | 101 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O15263,O15263 | Beta-defensin 4A,Beta-defensin 4A | CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC | 741.53 | -1.4433 | 316.72 | 24 | 47 | 3 | 19 | 0.057892 |
6cs9 | 1.85 | 2,018 | PIO | B | 101 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O15263,O15263 | Beta-defensin 4A,Beta-defensin 4A | CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC | 741.53 | -1.4433 | 316.72 | 24 | 47 | 3 | 19 | 0.057892 |
6csp | 1.237 | 2,018 | FBM | A | 807 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | F8W4B7 | Hdac6 protein | O=C(NO)C1=CCCCC1 | 141.17 | 0.9922 | 49.33 | 1 | 10 | 2 | 2 | 0.422352 |
6csp | 1.237 | 2,018 | FBM | B | 805 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | O=C(NO)C1=CCCCC1 | 141.17 | 0.9922 | 49.33 | 1 | 10 | 2 | 2 | 0.422352 |
6csq | 2.031 | 2,018 | F9P | A | 804 | kd | = | 410 | nM | -6.387216 | MOAD | Kd=410.0nM | F8W4B7 | Hdac6 protein | O=C(NO)C1CCCCC1 | 143.186 | 1.0721 | 49.33 | 1 | 10 | 2 | 2 | 0.425858 |
6csq | 2.031 | 2,018 | F9P | B | 804 | kd | = | 410 | nM | -6.387216 | MOAD | Kd=410.0nM | F8W4B7,F8W4B7 | Hdac6 protein,Hdac6 protein | O=C(NO)C1CCCCC1 | 143.186 | 1.0721 | 49.33 | 1 | 10 | 2 | 2 | 0.425858 |
6csr | 1.619 | 2,018 | BHO | A | 804 | kd | = | 144 | nM | -6.841638 | MOAD | Kd=144.0nM | F8W4B7 | Hdac6 protein | O=C(NO)c1ccccc1 | 137.138 | 0.8056 | 49.33 | 1 | 10 | 2 | 2 | 0.444096 |
6csr | 1.619 | 2,018 | BHO | B | 804 | kd | = | 144 | nM | -6.841638 | MOAD | Kd=144.0nM | F8W4B7 | Hdac6 protein | O=C(NO)c1ccccc1 | 137.138 | 0.8056 | 49.33 | 1 | 10 | 2 | 2 | 0.444096 |
6css | 1.7 | 2,018 | FBJ | A | 804 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | F8W4B7 | Hdac6 protein | O=C(NO)C1=CCCC1 | 127.143 | 0.6021 | 49.33 | 1 | 9 | 2 | 2 | 0.400052 |
6css | 1.7 | 2,018 | FBJ | B | 804 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | F8W4B7 | Hdac6 protein | O=C(NO)C1=CCCC1 | 127.143 | 0.6021 | 49.33 | 1 | 9 | 2 | 2 | 0.400052 |
6ct5 | 1.75934602056 | 2,019 | FD7 | A | 302 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | A0A0T9N0I0,A0A0T9N0I0 | 4'-phosphopantetheinyl transferase,4'-phosphopantetheinyl transferase | CCNC(=[NH2+])NC(=O)Nc1c(CC)cccc1CC | 263.365 | 0.6575 | 78.75 | 4 | 19 | 4 | 1 | 0.475442 |
6ct5 | 1.75934602056 | 2,019 | FD7 | A | 303 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | A0A0T9N0I0,A0A0T9N0I0 | 4'-phosphopantetheinyl transferase,4'-phosphopantetheinyl transferase | CCNC(=[NH2+])NC(=O)Nc1c(CC)cccc1CC | 263.365 | 0.6575 | 78.75 | 4 | 19 | 4 | 1 | 0.475442 |
6ct5 | 1.75934602056 | 2,019 | FD7 | B | 302 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | A0A0T9N0I0,A0A0T9N0I0 | 4'-phosphopantetheinyl transferase,4'-phosphopantetheinyl transferase | CCNC(=[NH2+])NC(=O)Nc1c(CC)cccc1CC | 263.365 | 0.6575 | 78.75 | 4 | 19 | 4 | 1 | 0.475442 |
6cuo | 1.73 | 2,019 | FFS | B | 2001 | ec50 | = | 9,700 | nM | -5.013228 | BindingDB | EC50=9700nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Clc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1 | 350.809 | 5.2319 | 62.98 | 5 | 25 | 2 | 5 | 0.515555 |
6cur | 1.73 | 2,019 | FFY | B | 2001 | ec50 | = | 1,800 | nM | -5.744727 | BindingDB | EC50=1800nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C3=CC[NH2+]CC3)cccc12)C1CC1 | 438.958 | 4.7268 | 66.45 | 6 | 31 | 3 | 4 | 0.520311 |
6cvd | 1.78 | 2,018 | 4ME | A | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121 | Signal recognition particle receptor FtsY | COC(=O)c1cccc2[nH]ccc12 | 175.187 | 1.9545 | 42.09 | 1 | 13 | 1 | 2 | 0.672911 |
6cvd | 1.78 | 2,018 | 4ME | A | 502 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121,P10121 | Signal recognition particle receptor FtsY,Signal recognition particle receptor FtsY | COC(=O)c1cccc2[nH]ccc12 | 175.187 | 1.9545 | 42.09 | 1 | 13 | 1 | 2 | 0.672911 |
6cvd | 1.78 | 2,018 | 4ME | B | 502 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121 | Signal recognition particle receptor FtsY | COC(=O)c1cccc2[nH]ccc12 | 175.187 | 1.9545 | 42.09 | 1 | 13 | 1 | 2 | 0.672911 |
6cvd | 1.78 | 2,018 | 4ME | B | 501 | kd | ~ | 100 | uM | -4 | MOAD | Kd~100.0uM | P10121 | Signal recognition particle receptor FtsY | COC(=O)c1cccc2[nH]ccc12 | 175.187 | 1.9545 | 42.09 | 1 | 13 | 1 | 2 | 0.672911 |
6cvw | 1.78 | 2,018 | FH1 | A | 1206 | ki | = | 7.1 | nM | -8.148742 | MOAD | Ki=7.1nM | A0A0B4WYC6 | NS3 protease | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 | 754.907 | 3.43802 | 195.22 | 12 | 53 | 3 | 11 | 0.268828 |
6cvx | 1.779 | 2,018 | FH4 | A | 1201 | ki | = | 21 | nM | -7.677781 | MOAD | Ki=21.0nM | A0A0B4WYC6 | NS3 protease | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(C)C)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 | 782.961 | 4.253 | 195.22 | 13 | 55 | 3 | 11 | 0.245978 |
6cvy | 1.798 | 2,018 | FHD | A | 1205 | ki | = | 3.9 | nM | -8.408935 | MOAD | Ki=3.9nM | A0A0B4WYC6 | NS3 protease | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1 | 775.325 | 3.783 | 195.22 | 12 | 53 | 3 | 11 | 0.265758 |
6cwf | 2.25 | 2,018 | 6LA | A | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwf | 2.25 | 2,018 | 6LA | B | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07,C1JZ07 | Surface (S-) layer glycoprotein,Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwh | 2.0 | 2,018 | 6LA | A | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwh | 2.0 | 2,018 | 6LA | B | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwh | 2.0 | 2,018 | 6LA | C | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwh | 2.0 | 2,018 | 6LA | D | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwi | 2.16 | 2,018 | 6LA | A | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07,C1JZ07 | Surface (S-) layer glycoprotein,Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwi | 2.16 | 2,018 | 6LA | A | 202 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwi | 2.16 | 2,018 | 6LA | B | 201 | kd | = | 29 | nM | -7.537602 | MOAD | Kd=29.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cwn | 1.53 | 2,018 | 6LA | A | 301 | kd | = | 226 | nM | -6.645892 | MOAD | Kd=226.0nM | C1JZ07 | Surface (S-) layer glycoprotein | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)[O-])O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 304.275 | -2.8952 | 126.38 | 3 | 21 | 2 | 8 | 0.568576 |
6cyb | 1.62 | 2,018 | FKV | A | 1008 | ic50 | = | 0.96 | nM | -9.017729 | MOAD | ic50=0.96nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21 | 406.286 | 3.1458 | 83.54 | 3 | 28 | 2 | 4 | 0.655915 |
6cyb | 1.62 | 2,018 | FKV | B | 1006 | ic50 | = | 0.96 | nM | -9.017729 | MOAD | ic50=0.96nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21 | 406.286 | 3.1458 | 83.54 | 3 | 28 | 2 | 4 | 0.655915 |
6cyc | 1.54 | 2,018 | FKJ | A | 1003 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21 | 354.288 | 1.5333 | 103.77 | 3 | 25 | 3 | 5 | 0.663519 |
6cyc | 1.54 | 2,018 | FKJ | B | 1003 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21 | 354.288 | 1.5333 | 103.77 | 3 | 25 | 3 | 5 | 0.663519 |
6cyd | 1.69 | 2,018 | FKG | A | 1003 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1nc2c(c(CO)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1 | 352.316 | 2.54842 | 83.8 | 3 | 25 | 2 | 5 | 0.758769 |
6cyd | 1.69 | 2,018 | FKG | B | 1003 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1nc2c(c(CO)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1 | 352.316 | 2.54842 | 83.8 | 3 | 25 | 2 | 5 | 0.758769 |
6cyg | 1.50392199595 | 2,019 | N5O | A | 301 | kd | = | 68 | uM | -4.167491 | MOAD | Kd=68.0uM | P07900 | Heat shock protein HSP 90-alpha | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O | 324.297 | -2.8638 | 168.64 | 4 | 23 | 5 | 10 | 0.39673 |
6cyh | 1.49 | 2,019 | N5A | A | 301 | kd | = | 708 | uM | -3.149967 | MOAD | Kd=708.0uM | P07900 | Heat shock protein HSP 90-alpha | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC[NH3+])[C@@H](O)[C@H]1O | 324.321 | -3.6142 | 176.05 | 4 | 23 | 5 | 9 | 0.382616 |
6cyi | 1.75658250614 | 2,019 | N5O | A | 404 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | P41148 | Endoplasmin | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O | 324.297 | -2.8638 | 168.64 | 4 | 23 | 5 | 10 | 0.39673 |
6cz1 | 1.68 | 2,019 | 3FD | A | 501 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=800nM,koff=0.09s-1,Kd=8e+1nM | P11021,P11021 | Endoplasmic reticulum chaperone BiP,Endoplasmic reticulum chaperone BiP | N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 556.41 | 3.03508 | 164.36 | 8 | 38 | 4 | 11 | 0.253593 |
6cz1 | 1.68 | 2,019 | 3FD | B | 501 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=800nM,koff=0.09s-1,Kd=8e+1nM | P11021 | Endoplasmic reticulum chaperone BiP | N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 556.41 | 3.03508 | 164.36 | 8 | 38 | 4 | 11 | 0.253593 |
6cz3 | 1.8 | 2,018 | FLJ | A | 9001 | ic50 | = | 0.056 | uM | -7.251812 | MOAD | ic50=0.056uM | Q13882 | Protein-tyrosine kinase 6 | Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2F)n1 | 421.436 | 2.78292 | 100.44 | 4 | 31 | 2 | 7 | 0.525638 |
6cz4 | 1.5 | 2,018 | FKY | A | 9001 | ic50 | = | 0.076 | uM | -7.119186 | MOAD | ic50=0.076uM | Q13882 | Protein-tyrosine kinase 6 | Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1 | 521.471 | 3.0401 | 112.57 | 7 | 37 | 1 | 7 | 0.478643 |
6czf | 1.949 | 2,018 | G4P | A | 502 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P0AG16,P0AG16 | Amidophosphoribosyltransferase,Amidophosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
6czf | 1.949 | 2,018 | G4P | D | 502 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | P0AG16,P0AG16 | Amidophosphoribosyltransferase,Amidophosphoribosyltransferase | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
6czi | 2.3 | 2,018 | 38E | A | 201 | kd | = | 0.56 | uM | -6.251812 | MOAD | Kd=0.56uM | null | null | CC1=N/C(=C\c2cc(F)c(O)c(F)c2)C(=O)N1C | 252.22 | 1.9017 | 52.9 | 1 | 18 | 1 | 3 | 0.775973 |
6czi | 2.3 | 2,018 | 38E | B | 201 | kd | = | 0.56 | uM | -6.251812 | MOAD | Kd=0.56uM | null | null | CC1=N/C(=C\c2cc(F)c(O)c(F)c2)C(=O)N1C | 252.22 | 1.9017 | 52.9 | 1 | 18 | 1 | 3 | 0.775973 |
6czv | 1.88 | 2,018 | FOY | A | 201 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1 | 280.327 | 3.16844 | 48.03 | 3 | 21 | 0 | 4 | 0.74006 |
6czw | 1.6 | 2,018 | FO7 | A | 401 | ic50 | = | 55 | nM | -7.259637 | BindingDB | EC50=330nM,IC50=55nM | Q99814 | Endothelial PAS domain-containing protein 1 | O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F | 445.64 | 4.5225 | 63.6 | 5 | 24 | 1 | 4 | 0.734819 |
6d09 | 1.85 | 2,018 | FOJ | A | 401 | ic50 | <= | 5 | nM | -8.30103 | BindingDB | EC50=10.0nM,IC50=<5.0nM | Q99814,P27540 | Endothelial PAS domain-containing protein 1,Aryl hydrocarbon receptor nuclear translocator | N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1 | 405.3 | 3.84078 | 87.39 | 3 | 27 | 1 | 5 | 0.784425 |
6d15 | 1.3 | 2,019 | TWB | A | 302 | ki | = | 32.9 | uM | -4.482804 | MOAD | Ki=32.9uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc2oc(=O)cc(CP(=O)([O-])[O-])c2cc1C | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d15 | 1.3 | 2,019 | TWB | A | 301 | ki | = | 32.9 | uM | -4.482804 | MOAD | Ki=32.9uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc2oc(=O)cc(CP(=O)([O-])[O-])c2cc1C | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d16 | 1.4 | 2,019 | FUJ | A | 301 | ki | = | 8.4 | uM | -5.075721 | MOAD | Ki=8.4uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | COc1ccc2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 268.161 | 0.2153 | 102.63 | 3 | 18 | 0 | 6 | 0.582179 |
6d17 | 1.45 | 2,019 | VKE | A | 301 | ki | = | 15.3 | uM | -4.815309 | MOAD | Ki=15.3uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | O=c1cc(CP(=O)([O-])[O-])c2cc3c(cc2o1)OCO3 | 282.144 | -0.0646 | 111.86 | 2 | 19 | 0 | 7 | 0.559567 |
6d18 | 1.35 | 2,019 | GTV | A | 301 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc(C)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d18 | 1.35 | 2,019 | GTV | A | 302 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc(C)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d18 | 1.35 | 2,019 | GTV | A | 303 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc(C)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d19 | 1.45 | 2,019 | YKG | A | 303 | ki | = | 0.246 | uM | -6.609065 | MOAD | Ki=0.246uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc(Br)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 331.058 | 1.27762 | 93.4 | 2 | 18 | 0 | 5 | 0.610327 |
6d19 | 1.45 | 2,019 | YKG | A | 301 | ki | = | 0.246 | uM | -6.609065 | MOAD | Ki=0.246uM | Q9F663 | Carbapenem-hydrolyzing beta-lactamase KPC | Cc1cc(Br)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 331.058 | 1.27762 | 93.4 | 2 | 18 | 0 | 5 | 0.610327 |
6d1a | 1.25 | 2,019 | TWB | A | 303 | ki | = | 44.3 | uM | -4.353596 | MOAD | Ki=44.3uM | C7C422 | Metallo-beta-lactamase type 2 | Cc1cc2oc(=O)cc(CP(=O)([O-])[O-])c2cc1C | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d1b | 1.25 | 2,019 | FUJ | A | 303 | ki | = | 123.7 | uM | -3.90763 | MOAD | Ki=123.7uM | C7C422 | Metallo-beta-lactamase type 2 | COc1ccc2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 268.161 | 0.2153 | 102.63 | 3 | 18 | 0 | 6 | 0.582179 |
6d1d | 1.4 | 2,019 | GTV | A | 303 | ki | = | 33.8 | uM | -4.471083 | MOAD | Ki=33.8uM | C7C422 | Metallo-beta-lactamase type 2 | Cc1cc(C)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 266.189 | 0.82354 | 93.4 | 2 | 18 | 0 | 5 | 0.592259 |
6d1g | 1.15 | 2,019 | YKG | A | 303 | ki | = | 34.2 | uM | -4.465974 | MOAD | Ki=34.2uM | C7C422 | Metallo-beta-lactamase type 2 | Cc1cc(Br)c2c(CP(=O)([O-])[O-])cc(=O)oc2c1 | 331.058 | 1.27762 | 93.4 | 2 | 18 | 0 | 5 | 0.610327 |
6d1h | 1.25 | 2,019 | KED | A | 303 | ki | = | 190.2 | uM | -3.720789 | MOAD | Ki=190.2uM | C7C422 | Metallo-beta-lactamase type 2 | O=c1cc(CP(=O)([O-])[O-])c2ccccc2[nH]1 | 237.151 | -0.0582 | 96.05 | 2 | 16 | 1 | 4 | 0.739827 |
6d1i | 1.1 | 2,019 | T6Z | A | 303 | ki | = | 81 | uM | -4.091515 | MOAD | Ki=81.0uM | C7C422 | Metallo-beta-lactamase type 2 | Cn1c(=O)cc(CP(=O)([O-])[O-])c2ccccc21 | 251.178 | -0.0478 | 85.19 | 2 | 17 | 0 | 5 | 0.700283 |
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