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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2jdd | 1.6 | 2,007 | 3PG | A | 1148 | ki | = | 0.99 | mM | -3.004365 | MOAD | Ki=0.99mM | Q65LG7 | GLYPHOSATE N-ACETYLTRANSFERASE | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
2jdm | 1.7 | 2,007 | MFU | B | 1117 | kd | = | 3.96 | uM | -5.402305 | MOAD | Kd=3.96uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdm | 1.7 | 2,007 | MFU | C | 1117 | kd | = | 3.96 | uM | -5.402305 | MOAD | Kd=3.96uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdm | 1.7 | 2,007 | MFU | D | 1117 | kd | = | 3.96 | uM | -5.402305 | MOAD | Kd=3.96uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdn | 1.3 | 2,007 | MMA | B | 700 | kd | = | 2.78 | uM | -5.555955 | MOAD | Kd=2.78uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdn | 1.3 | 2,007 | MMA | C | 700 | kd | = | 2.78 | uM | -5.555955 | MOAD | Kd=2.78uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdn | 1.3 | 2,007 | MMA | D | 700 | kd | = | 2.78 | uM | -5.555955 | MOAD | Kd=2.78uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdo | 1.8 | 2,007 | I5S | A | 1480 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | P31751,P49841 | RAC-BETA SERINE/THREONINE-PROTEIN KINASE,GLYCOGEN SYNTHASE KINASE-3 BETA | O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12 | 420.942 | 1.9467 | 84.9 | 10 | 28 | 2 | 4 | 0.49078 |
2jdp | 1.3 | 2,007 | MFU | B | 1115 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdp | 1.3 | 2,007 | MFU | C | 1115 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdp | 1.3 | 2,007 | MFU | D | 1115 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdp | 1.3 | 2,007 | MFU | A | 1115 | kd | = | 0.25 | uM | -6.60206 | MOAD | Kd=0.25uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdr | 2.3 | 2,007 | L20 | A | 1480 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P31751,P49841 | RAC-BETA SERINE/THREONINE-PROTEIN KINASE,GLYCOGEN SYNTHASE KINASE-3 BETA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 398.49 | 3.64662 | 94.23 | 6 | 30 | 3 | 3 | 0.407468 |
2jds | 2.0 | 2,007 | L20 | A | 1351 | ki | = | 6.3 | nM | -8.200659 | MOAD | Ki=6.3nM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 398.49 | 3.64662 | 94.23 | 6 | 30 | 3 | 3 | 0.407468 |
2jdt | 2.15 | 2,007 | I5S | A | 1351 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12 | 420.942 | 1.9467 | 84.9 | 10 | 28 | 2 | 4 | 0.49078 |
2jdu | 1.5 | 2,007 | MFU | C | 1117 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdu | 1.5 | 2,007 | MFU | D | 1117 | kd | = | 0.19 | uM | -6.721246 | MOAD | Kd=0.19uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 178.184 | -1.5397 | 79.15 | 1 | 12 | 3 | 5 | 0.453282 |
2jdv | 2.08 | 2,007 | L20 | A | 1351 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6nM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 398.49 | 3.64662 | 94.23 | 6 | 30 | 3 | 3 | 0.407468 |
2jdy | 1.7 | 2,007 | MMA | D | 1115 | kd | = | 42.9 | uM | -4.367543 | MOAD | Kd=42.9uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdy | 1.7 | 2,007 | MMA | B | 1115 | kd | = | 42.9 | uM | -4.367543 | MOAD | Kd=42.9uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdy | 1.7 | 2,007 | MMA | A | 1115 | kd | = | 42.9 | uM | -4.367543 | MOAD | Kd=42.9uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jdy | 1.7 | 2,007 | MMA | C | 1115 | kd | = | 42.9 | uM | -4.367543 | MOAD | Kd=42.9uM | Q9HYN5,Q9HYN5 | FUCOSE-BINDING LECTIN PA-IIL,FUCOSE-BINDING LECTIN PA-IIL | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2jev | 2.3 | 2,007 | NHQ | A | 1171 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P21673,P21673 | DIAMINE ACETYLTRANSFERASE 1,DIAMINE ACETYLTRANSFERASE 1 | 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)NCCSCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+] | 1,008.9 | -7.3446 | 447.84 | 33 | 65 | 9 | 23 | 0.023686 |
2jev | 2.3 | 2,007 | NHQ | B | 1171 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P21673,P21673 | DIAMINE ACETYLTRANSFERASE 1,DIAMINE ACETYLTRANSFERASE 1 | 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)NCCSCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+] | 1,008.9 | -7.3446 | 447.84 | 33 | 65 | 9 | 23 | 0.023686 |
2jew | 1.4 | 2,007 | 720 | A | 1310 | ki | = | 206 | nM | -6.686133 | MOAD | Ki=206.0nM | P09955 | CARBOXYPEPTIDASE B | CCCn1cnc(C[C@H](CCC[NH3+])C(=O)[O-])c1 | 239.319 | -0.7762 | 85.59 | 8 | 17 | 1 | 4 | 0.645687 |
2jf4 | 2.2 | 2,007 | VDM | A | 1548 | kd | = | 7 | nM | -8.154902 | MOAD | Kd=7.0nM | P13482 | PERIPLASMIC TREHALASE | OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 336.361 | -5.6031 | 178.45 | 4 | 23 | 9 | 8 | 0.227977 |
2jf9 | 2.1 | 2,007 | OHT | A | 600 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2jf9 | 2.1 | 2,007 | OHT | B | 600 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2jf9 | 2.1 | 2,007 | OHT | C | 600 | ki | = | 5.7 | nM | -8.244125 | BindingDB | IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM | P03372 | ESTROGEN RECEPTOR | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2jfa | 2.55 | 2,007 | RAL | A | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | ESTROGEN RECEPTOR | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
2jfa | 2.55 | 2,007 | RAL | B | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | ESTROGEN RECEPTOR | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
2jff | 1.89 | 2,007 | LK2 | A | 1440 | ki | = | 240 | uM | -3.619789 | MOAD | Ki=240.0uM | P14900 | UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | CCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc2c1 | 407.444 | -0.0544 | 135.66 | 11 | 28 | 1 | 7 | 0.515662 |
2jfh | 1.97 | 2,007 | LK1 | A | 1441 | ki | = | 870 | uM | -3.060481 | MOAD | Ki=870.0uM | P14900 | UDP-N-ACETYLMURAMOYL-ALANINE-D-GLUTAMATE LIGASE | CCCCOc1ccc2cc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc2c1 | 407.444 | -0.0544 | 135.66 | 11 | 28 | 1 | 7 | 0.515662 |
2jfz | 1.86 | 2,007 | 003 | A | 1256 | ki | = | 5.8 | uM | -5.236572 | MOAD | Ki=5.8uM | Q9ZLT0 | GLUTAMATE RACEMASE | CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21 | 439.519 | 3.8162 | 74.71 | 5 | 33 | 0 | 7 | 0.417322 |
2jfz | 1.86 | 2,007 | 003 | B | 1256 | ki | = | 5.8 | uM | -5.236572 | MOAD | Ki=5.8uM | Q9ZLT0,Q9ZLT0 | GLUTAMATE RACEMASE,GLUTAMATE RACEMASE | CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21 | 439.519 | 3.8162 | 74.71 | 5 | 33 | 0 | 7 | 0.417322 |
2jg0 | 1.5 | 2,007 | TTZ | A | 1548 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | P13482 | PERIPLASMIC TREHALASE | OC[C@H]1O[C@H](NC2=[NH+][C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O | 383.399 | -7.2447 | 197.07 | 3 | 25 | 10 | 11 | 0.22213 |
2jgb | 1.7 | 2,007 | MGT | B | 1000 | kd | = | 0.000002 | M | -5.612784 | MOAD | Ka=410000.0M^-1 | O60573 | EUKARYOTIC TRANSLATION INITIATION FACTOR 4E TYPE 2 | CN1CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 535.192 | -5.1722 | 299.08 | 8 | 33 | 4 | 18 | 0.226062 |
2jgs | 1.9 | 2,008 | BTN | A | 1001 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02701,P02701,P02701 | CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2jgs | 1.9 | 2,008 | BTN | B | 1001 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02701,P02701,P02701 | CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2jgs | 1.9 | 2,008 | BTN | C | 1001 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02701,P02701,P02701 | CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2jgs | 1.9 | 2,008 | BTN | D | 1001 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P02701,P02701,P02701 | CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN,CIRCULAR PERMUTANT OF AVIDIN | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
2jh0 | 1.7 | 2,007 | 701 | D | 1247 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P00734,P00734 | THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN | C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 461.993 | 1.5299 | 96.02 | 6 | 29 | 1 | 6 | 0.692634 |
2jh5 | 2.5 | 2,007 | 895 | D | 1249 | ki | = | 367 | nM | -6.435334 | MOAD | Ki=367.0nM | P00734,P00734 | THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | 447.966 | 1.1398 | 96.02 | 6 | 28 | 1 | 6 | 0.705019 |
2jh6 | 2.21 | 2,007 | 894 | D | 1249 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P00734,P00734 | THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 449.982 | 0.7116 | 96.02 | 7 | 28 | 1 | 6 | 0.661013 |
2jhf | 1.0 | 2,007 | NAD | A | 403 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | P00327,P00327 | ALCOHOL DEHYDROGENASE E CHAIN,ALCOHOL DEHYDROGENASE E CHAIN | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
2jhf | 1.0 | 2,007 | NAD | B | 403 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | P00327,P00327 | ALCOHOL DEHYDROGENASE E CHAIN,ALCOHOL DEHYDROGENASE E CHAIN | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
2jhg | 1.2 | 2,007 | IBO | A | 404 | ki | = | 220,000 | nM | -3.657577 | BindingDB | Ki=220000nM | P00327,P00327 | ALCOHOL DEHYDROGENASE E CHAIN,ALCOHOL DEHYDROGENASE E CHAIN | CC(C)C(N)=O | 87.122 | 0.1277 | 43.09 | 1 | 6 | 1 | 1 | 0.484933 |
2jhg | 1.2 | 2,007 | IBO | B | 404 | ki | = | 220,000 | nM | -3.657577 | BindingDB | Ki=220000nM | P00327,P00327 | ALCOHOL DEHYDROGENASE E CHAIN,ALCOHOL DEHYDROGENASE E CHAIN | CC(C)C(N)=O | 87.122 | 0.1277 | 43.09 | 1 | 6 | 1 | 1 | 0.484933 |
2jig | 1.85 | 2,007 | PD2 | A | 1254 | ki | = | 70 | uM | -4.154902 | MOAD | Ki=70.0uM | null | null | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2jiu | 3.05 | 2,008 | AEE | A | 2017 | kd | = | 5.3 | nM | -8.275724 | BindingDB | Kd=5.3nM,IC50=2nM | P00533 | EPIDERMAL GROWTH FACTOR RECEPTOR | CC[NH+]1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1 | 441.603 | 3.5184 | 61.28 | 7 | 33 | 3 | 4 | 0.410739 |
2jj3 | 2.28 | 2,007 | JJ3 | A | 1499 | ki | = | 0.28 | nM | -9.552842 | MOAD | Ki=0.28nM | Q92731 | ESTROGEN RECEPTOR BETA | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 326.392 | 4.2616 | 58.92 | 3 | 24 | 2 | 4 | 0.884537 |
2jj3 | 2.28 | 2,007 | JJ3 | B | 1501 | ki | = | 0.28 | nM | -9.552842 | MOAD | Ki=0.28nM | Q92731 | ESTROGEN RECEPTOR BETA | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 326.392 | 4.2616 | 58.92 | 3 | 24 | 2 | 4 | 0.884537 |
2jjo | 1.99 | 2,009 | EY5 | A | 413 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | P48635 | CYTOCHROME P450 113A1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C | 704.919 | 0.5995 | 185.88 | 6 | 49 | 6 | 12 | 0.212054 |
2jk7 | 2.82 | 2,008 | BI6 | A | 1346 | ki | = | 67 | nM | -7.173925 | BindingDB | Ki=67nM | P98170 | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4 | C=[NH+][C@@H](CC)C(=O)N[C@H]1C=CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O | 487.624 | 1.6464 | 92.48 | 8 | 36 | 3 | 3 | 0.390576 |
2jke | 1.7 | 2,008 | NOJ | A | 1727 | ki | = | 59 | uM | -4.229148 | MOAD | Ki=59.0uM | G8JZS4 | ALPHA-GLUCOSIDASE (ALPHA-GLUCOSIDASE SUSB) | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
2jke | 1.7 | 2,008 | NOJ | B | 1727 | ki | = | 59 | uM | -4.229148 | MOAD | Ki=59.0uM | G8JZS4 | ALPHA-GLUCOSIDASE (ALPHA-GLUCOSIDASE SUSB) | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
2jkh | 1.25 | 2,009 | BI7 | A | 1244 | ki | = | 9 | nM | -8.045757 | MOAD | Ki=9.0nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)[N@H+]1CCC[C@@H]21 | 465.019 | 1.856 | 67.85 | 6 | 31 | 1 | 5 | 0.523088 |
2jkk | 2.0 | 2,008 | BI9 | A | 1686 | ic50 | = | 6.24 | nM | -8.204815 | MOAD | ic50=6.24nM | Q00944 | FOCAL ADHESION KINASE 1 | CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl | 468.945 | 3.822 | 100.64 | 7 | 33 | 3 | 8 | 0.480823 |
2jkm | 2.31 | 2,008 | BII | A | 1687 | ic50 | = | 17.76 | nM | -7.750557 | MOAD | ic50=17.76nM | Q00944 | FOCAL ADHESION KINASE 1 | C[NH2+][C@@H]1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1 | 547.105 | 3.0844 | 125.09 | 10 | 37 | 4 | 8 | 0.30562 |
2jko | 1.65 | 2,008 | BIJ | A | 1687 | ic50 | = | 7.7 | nM | -8.113509 | MOAD | ic50=7.7nM | Q00944 | FOCAL ADHESION KINASE 1 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2C(=O)N(C)C3)n1 | 495.007 | 2.5461 | 87.06 | 6 | 35 | 3 | 7 | 0.485175 |
2jkp | 1.99 | 2,008 | CTS | A | 1727 | ki | = | 59 | uM | -4.229148 | MOAD | Ki=59.0uM | G8JZS4 | ALPHA-GLUCOSIDASE (ALPHA-GLUCOSIDASE SUSB) | O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2jkp | 1.99 | 2,008 | CTS | B | 1727 | ki | = | 59 | uM | -4.229148 | MOAD | Ki=59.0uM | G8JZS4 | ALPHA-GLUCOSIDASE (ALPHA-GLUCOSIDASE SUSB) | O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2jlb | 2.5 | 2,008 | UDM | A | 1569 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q8PC69,Q8PC69 | XCC0866,XCC0866 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | 603.367 | -5.803 | 302.29 | 10 | 39 | 7 | 17 | 0.122502 |
2jlb | 2.5 | 2,008 | UDM | B | 1569 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q8PC69,Q8PC69 | XCC0866,XCC0866 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | 603.367 | -5.803 | 302.29 | 10 | 39 | 7 | 17 | 0.122502 |
2jnp | NMR | 2,007 | NGH | A | 253 | ki | = | 132 | nM | -6.879426 | BindingDB | Ki=132nM,IC50=6500nM | P08254 | Matrix metalloproteinase-3 | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
2jt6 | NMR | 2,008 | JT6 | A | 1 | kd | = | 110 | nM | -6.958607 | BindingDB | Kd=110nM,IC50=47nM | P08254 | Stromelysin-1 | N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1 | 282.299 | 2.49958 | 82.35 | 5 | 21 | 2 | 4 | 0.651727 |
2jxr | 2.4 | 1,997 | 2Z3 | A | 327 | ki | = | 90 | nM | -7.045757 | MOAD | Ki=90.0nM | P07267 | PROTEINASE A | CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC | 653.768 | 1.8319 | 169.33 | 15 | 46 | 6 | 7 | 0.157029 |
2kce | 2.2 | 1,997 | D16 | B | 568 | ki | = | 0.67 | uM | -6.173925 | MOAD | Ki=0.67uM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
2kce | 2.2 | 1,997 | D16 | A | 566 | ki | = | 0.67 | uM | -6.173925 | MOAD | Ki=0.67uM | P0A884,P0A884 | THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
2kgk | NMR | 2,009 | N22 | A | 174 | ki | = | 300 | nM | -6.522879 | BindingDB | IC50=890nM,Ki=300nM | Q81R22 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
2l84 | NMR | 2,011 | J28 | A | 201 | kd | = | 19,600 | nM | -4.707744 | BindingDB | IC50=5000nM,Kd=19600nM | Q92793 | CREB-binding protein | Cc1cc(N=Nc2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O | 334.377 | 3.21916 | 128.17 | 3 | 23 | 2 | 7 | 0.50566 |
2lkk | NMR | 2,012 | OLA | A | 129 | kd | = | 900 | nM | -6.045757 | BindingDB | Kd=900nM | P07148 | Fatty acid-binding protein, liver | CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
2lkk | NMR | 2,012 | OLA | A | 128 | kd | = | 900 | nM | -6.045757 | BindingDB | Kd=900nM | P07148 | Fatty acid-binding protein, liver | CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
2lzg | NMR | 2,012 | 13Q | A | 201 | ic50 | = | 34 | nM | -7.468521 | BindingDB | IC50=34nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | O=C([O-])C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O | 431.339 | 4.2168 | 60.44 | 6 | 29 | 0 | 3 | 0.688461 |
2mas | 2.3 | 1,997 | PIR | D | 400 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | Q27546,Q27546 | INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE,INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1 | 225.268 | -2.0304 | 103.32 | 2 | 16 | 5 | 4 | 0.374418 |
2mas | 2.3 | 1,997 | PIR | C | 400 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | Q27546,Q27546 | INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE,INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1 | 225.268 | -2.0304 | 103.32 | 2 | 16 | 5 | 4 | 0.374418 |
2mas | 2.3 | 1,997 | PIR | A | 400 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | Q27546,Q27546 | INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE,INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1 | 225.268 | -2.0304 | 103.32 | 2 | 16 | 5 | 4 | 0.374418 |
2mas | 2.3 | 1,997 | PIR | B | 400 | kd | = | 30 | nM | -7.522879 | MOAD | Kd=30.0nM | Q27546 | INOSINE-URIDINE NUCLEOSIDE N-RIBOHYDROLASE | Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1 | 225.268 | -2.0304 | 103.32 | 2 | 16 | 5 | 4 | 0.374418 |
2mji | NMR | 2,014 | KTR | A | 201 | kd | = | 56,700 | nM | -4.246417 | BindingDB | Kd=5.67e+4nM,Ki=9.4e+3nM | P12104 | Fatty acid-binding protein, intestinal | O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)[O-] | 254.265 | 0.9563 | 62.13 | 3 | 19 | 0 | 4 | 0.766223 |
2nad | 2.05 | 1,995 | NAD | B | 394 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P33160,P33160 | NAD-DEPENDENT FORMATE DEHYDROGENASE,NAD-DEPENDENT FORMATE DEHYDROGENASE | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
2nad | 2.05 | 1,995 | NAD | A | 394 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P33160,P33160 | NAD-DEPENDENT FORMATE DEHYDROGENASE,NAD-DEPENDENT FORMATE DEHYDROGENASE | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
2nmn | 2.45 | 2,007 | BGC-GAL | B | 1-2 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2nmo | 1.35 | 2,007 | BGC-GAL | B | 1-2 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2nmt | 2.9 | 1,999 | MIM | A | 700 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P14743 | MYRISTOYL-COA\:PROTEIN N-MYRISTOYLTRANSFERASE | Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 | 597.825 | 2.21762 | 152.99 | 19 | 43 | 5 | 6 | 0.157281 |
2nmx | 1.55 | 2,007 | M25 | A | 311 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 242.3 | 0.0126 | 89.26 | 4 | 16 | 2 | 3 | 0.779195 |
2nmx | 1.55 | 2,007 | M25 | B | 312 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 242.3 | 0.0126 | 89.26 | 4 | 16 | 2 | 3 | 0.779195 |
2nn1 | 1.65 | 2,007 | M28 | A | 311 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 | 228.249 | -0.9835 | 100.29 | 4 | 15 | 1 | 4 | 0.715025 |
2nn1 | 1.65 | 2,007 | M28 | B | 312 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 | 228.249 | -0.9835 | 100.29 | 4 | 15 | 1 | 4 | 0.715025 |
2nn7 | 1.85 | 2,007 | M29 | A | 311 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 257.311 | 0.8297 | 86.46 | 5 | 17 | 1 | 4 | 0.791429 |
2nn7 | 1.85 | 2,007 | M29 | B | 312 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P00915,P00915 | Carbonic anhydrase 1,Carbonic anhydrase 1 | CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 257.311 | 0.8297 | 86.46 | 5 | 17 | 1 | 4 | 0.791429 |
2nn8 | 1.35 | 2,007 | BGC-GAL | B | 1-2 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2nn8 | 1.35 | 2,007 | GLC-GAL | C | 1-2 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P17931 | Galectin-3 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2nnd | 1.6 | 2,007 | PRZ | A | 300 | kd | = | 0.87 | uM | -6.060481 | MOAD | Kd=0.87uM | P02762 | Major urinary protein 2 | COc1nccnc1CC(C)C | 166.224 | 1.6837 | 35.01 | 3 | 12 | 0 | 3 | 0.684918 |
2nng | 1.2 | 2,007 | ZYX | A | 301 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CC[NH3+])cc1 | 201.271 | -0.8816 | 87.8 | 3 | 13 | 2 | 2 | 0.664759 |
2nni | 2.8 | 2,007 | MTK | A | 501 | ic50 | = | 1,000 | nM | -6 | BindingDB | IC50=1000nM | P10632 | Cytochrome P450 2C8 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | 585.189 | 7.6133 | 73.25 | 12 | 41 | 1 | 5 | 0.185403 |
2nnj | 2.28 | 2,007 | 225 | A | 501 | ki | = | 90 | nM | -7.045757 | MOAD | Ki=90.0nM | P10632 | Cytochrome P450 2C8 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | 384.259 | 3.9643 | 64.63 | 4 | 25 | 1 | 5 | 0.796446 |
2nno | 1.01 | 2,007 | M28 | A | 301 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 | 228.249 | -0.9835 | 100.29 | 4 | 15 | 1 | 4 | 0.715025 |
2nno | 1.01 | 2,007 | M28 | A | 302 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 | 228.249 | -0.9835 | 100.29 | 4 | 15 | 1 | 4 | 0.715025 |
2nnq | 1.8 | 2,007 | T4B | A | 293 | ki | < | 2 | nM | -8.69897 | MOAD | Ki<2.0nM | P15090 | Fatty acid-binding protein, adipocyte | CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1 | 473.552 | 5.5644 | 67.18 | 8 | 36 | 0 | 5 | 0.295744 |
2nns | 1.03 | 2,007 | M25 | A | 302 | kd | = | 0.9 | uM | -6.045757 | MOAD | Kd=0.9uM | P00918 | Carbonic anhydrase 2 | CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 242.3 | 0.0126 | 89.26 | 4 | 16 | 2 | 3 | 0.779195 |
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