Compile Data Set for Download or QSAR

Found 304 hits with Last Name = 'mccammon' and Initial = 'ja'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine deaminase (Homo sapiens (Human))	BDBM50407749 (CHEMBL2112110) Show SMILES OC[C@@H]1O[C@@H](C[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |c:17| Show InChI InChI=1S/C12H17N3O4/c16-5-9-8(18)4-10(19-9)15-6-14-11-7(17)2-1-3-13-12(11)15/h3,6-10,16-18H,1-2,4-5H2/t7-,8-,9+,10+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity towards Adenosine deaminase				J Med Chem 39: 277-84 (1996) Article DOI: 10.1021/jm9505674 BindingDB Entry DOI: 10.7270/Q2ZS2X6V
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM50369126 (CONFORMYCIN) Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |r,c:18| Show InChI InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity towards Adenosine deaminase				J Med Chem 39: 277-84 (1996) Article DOI: 10.1021/jm9505674 BindingDB Entry DOI: 10.7270/Q2ZS2X6V
					More data for this Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase (Mycobacterium tuberculosis H37Rv)	BDBM50481568 (CHEMBL592712) Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12 Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry				Bioorg Med Chem 18: 896-908 (2010) Article DOI: 10.1016/j.bmc.2009.11.033 BindingDB Entry DOI: 10.7270/Q2N300SV
					More data for this Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase (Mycobacterium tuberculosis H37Rv)	BDBM51599 (3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...) Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12 Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry				Bioorg Med Chem 18: 896-908 (2010) Article DOI: 10.1016/j.bmc.2009.11.033 BindingDB Entry DOI: 10.7270/Q2N300SV
					More data for this Ligand-Target Pair
4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Pseudomonas aeruginosa)	BDBM228817 (IspH inhibitor, 8) Show SMILES CCN1CCN2C(C1)C1(Cc3cc(N)ccc23)C(=O)NC(=O)NC1=O Show InChI InChI=1S/C17H21N5O3/c1-2-21-5-6-22-12-4-3-11(18)7-10(12)8-17(13(22)9-21)14(23)19-16(25)20-15(17)24/h3-4,7,13H,2,5-6,8-9,18H2,1H3,(H2,19,20,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois					Assay Description In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...				Chembiochem 18: 914-920 (2017) Article DOI: 10.1002/cbic.201700052 BindingDB Entry DOI: 10.7270/Q27S7MNB
					More data for this Ligand-Target Pair
4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Aquifex aeolicus)	BDBM228818 (8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...) Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois					Assay Description In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...				Chembiochem 18: 914-920 (2017) Article DOI: 10.1002/cbic.201700052 BindingDB Entry DOI: 10.7270/Q27S7MNB
					More data for this Ligand-Target Pair
4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Escherichia coli (Enterobacteria))	BDBM228818 (8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...) Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois					Assay Description In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...				Chembiochem 18: 914-920 (2017) Article DOI: 10.1002/cbic.201700052 BindingDB Entry DOI: 10.7270/Q27S7MNB
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057418 (CHEMBL3326435) Show SMILES On1ccc(cc1=S)C(F)(F)F Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057411 (CHEMBL3326430) Show SMILES Cc1ccn(O)c(=S)c1 Show InChI InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057412 (CHEMBL3326429) Show SMILES Cc1cccn(O)c1=S Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057406 (CHEMBL3326434) Show SMILES On1cccc(c1=S)C(F)(F)F Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	6.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057410 (CHEMBL3326431) Show SMILES Cc1ccc(=S)n(O)c1 Show InChI InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057417 (CHEMBL3326436) Show SMILES On1cc(ccc1=S)C(F)(F)F Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM60985 (1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...) Show SMILES On1ccccc1=S Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	5.10E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057408 (CHEMBL3326433) Show SMILES Cc1cc(C)n(O)c(=S)c1 Show InChI InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	9.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057414 (CHEMBL3326439) Show SMILES On1c2ccccc2ccc1=S Show InChI InChI=1S/C9H7NOS/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057409 (CHEMBL3326432) Show SMILES Cc1cccc(=S)n1O Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-6(9)7(5)8/h2-4,8H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057415 (CHEMBL3326438) Show SMILES On1ccc2ccccc2c1=S Show InChI InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50057416 (CHEMBL3326437) Show SMILES On1c(cccc1=S)C(F)(F)F Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-5(12)10(4)11/h1-3,11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...				J Med Chem 57: 7126-35 (2014) Article DOI: 10.1021/jm500984b BindingDB Entry DOI: 10.7270/Q20V8FD1
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM3149 (2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...) Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.0740	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha				J Med Chem 44: 1530-9 (2001) Article DOI: 10.1021/jm000443d BindingDB Entry DOI: 10.7270/Q28D0007
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50473233 (CHEMBL38655) Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCCC[C@H]1NC(=O)c1ccc(O)cc1 |c:4,t:6| Show InChI InChI=1S/C29H29NO9/c31-18-12-9-16(10-13-18)27(35)30-21-6-2-1-3-8-24(21)39-29(38)17-11-14-19(23(33)15-17)26(34)25-20(28(36)37)5-4-7-22(25)32/h4-5,7,9-15,20-21,24-25,31-33H,1-3,6,8H2,(H,30,35)(H,36,37)/t20?,21-,24?,25?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha				J Med Chem 44: 1530-9 (2001) Article DOI: 10.1021/jm000443d BindingDB Entry DOI: 10.7270/Q28D0007
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50473235 (CHEMBL38726) Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCSC[C@H]1NC(=O)c1ccc(O)cc1 |c:4,t:6| Show InChI InChI=1S/C28H27NO9S/c30-17-9-6-15(7-10-17)26(34)29-20-14-39-12-2-5-23(20)38-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha				J Med Chem 44: 1530-9 (2001) Article DOI: 10.1021/jm000443d BindingDB Entry DOI: 10.7270/Q28D0007
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50033762 (Gallinamide A) Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38| Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 30 mins followed by substrate addition				J Nat Prod 77: 92-9 (2014) Article DOI: 10.1021/np400727r BindingDB Entry DOI: 10.7270/Q2Z89GC6
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50473234 (CHEMBL287775) Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCOC[C@H]1NC(=O)c1ccc(O)cc1 |c:4,t:6| Show InChI InChI=1S/C28H27NO10/c30-17-9-6-15(7-10-17)26(34)29-20-14-38-12-2-5-23(20)39-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha				J Med Chem 44: 1530-9 (2001) Article DOI: 10.1021/jm000443d BindingDB Entry DOI: 10.7270/Q28D0007
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50473236 (CHEMBL38575) Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)cc1 |c:4,t:6| Show InChI InChI=1S/C28H27NO11S/c30-17-9-6-15(7-10-17)26(34)29-20-14-41(38,39)12-2-5-23(20)40-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha				J Med Chem 44: 1530-9 (2001) Article DOI: 10.1021/jm000443d BindingDB Entry DOI: 10.7270/Q28D0007
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM82186 (AM-5) Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-15-4-8-17(9-5-15)16-6-2-14(11-22)3-7-16/h2-10,25H,12H2,1H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego					Assay Description Inhibition assay using matrix metalloproteinases.				Chem Biol Drug Des 78: 191-8 (2011) Article DOI: 10.1111/j.1747-0285.2011.01148.x BindingDB Entry DOI: 10.7270/Q2KD1WDJ
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50264772 (3-Hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...) Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C26H21NO4/c1-17-15-23(28)24(29)25(31-17)26(30)27-16-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-2-4-6-19/h2-15,29H,16H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego					Assay Description Inhibition assay using matrix metalloproteinases.				Chem Biol Drug Des 78: 191-8 (2011) Article DOI: 10.1111/j.1747-0285.2011.01148.x BindingDB Entry DOI: 10.7270/Q2KD1WDJ
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM7501 (4-{(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3...) Show SMILES CN1CCC(CC1)c1c2O\C(=C/c3ccc(cc3)S(N)(=O)=O)C(=O)c2c(O)cc1O Show InChI InChI=1S/C21H22N2O6S/c1-23-8-6-13(7-9-23)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)30(22,27)28/h2-5,10-11,13,24-25H,6-9H2,1H3,(H2,22,27,28)/b17-10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Cyclin-dependent kinase 2 (CDK2)				J Med Chem 46: 3314-25 (2003) Article DOI: 10.1021/jm0205043 BindingDB Entry DOI: 10.7270/Q2RB7406
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153301 (BPH-1463) Show SMILES CCCCCCCCOC(CC=C)\C=C\C(=O)Nc1ccc(F)cc1C(O)=O Show InChI InChI=1S/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153302 (BPH-948) Show SMILES CCCCCCCCCCCCCCSc1ccccc1C(O)=O Show InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153303 (BPH-1256) Show SMILES CCCCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O Show InChI InChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153304 (BPH-1477) Show SMILES CCCCCCCCO\C(=C\CC(=O)Nc1ccc(OC(F)(F)F)cc1C(O)=O)\C=C/C Show InChI InChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50033762 (Gallinamide A) Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38| Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate				J Nat Prod 77: 92-9 (2014) Article DOI: 10.1021/np400727r BindingDB Entry DOI: 10.7270/Q2Z89GC6
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153305 (BPH-1264) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O Show InChI InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153306 (BPH-1247) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)N(=O)=O Show InChI InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase (Mycobacterium tuberculosis H37Rv)	BDBM50481568 (CHEMBL592712) Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12 Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry				Bioorg Med Chem 18: 896-908 (2010) Article DOI: 10.1016/j.bmc.2009.11.033 BindingDB Entry DOI: 10.7270/Q2N300SV
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153307 (BPH-1167) Show SMILES CCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1C(O)=O Show InChI InChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	133	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153308 (BPH-1467) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(ccc1C(O)=O)S(C)(=O)=O Show InChI InChI=1S/C23H29NO6S/c1-3-4-5-6-7-8-14-30-18-11-9-10-17(15-18)22(25)24-21-16-19(31(2,28)29)12-13-20(21)23(26)27/h9-13,15-16H,3-8,14H2,1-2H3,(H,24,25)(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Cathepsin L2 (Homo sapiens (Human))	BDBM50033762 (Gallinamide A) Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38| Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human Cathepsin V using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 30 mins followed by substrate addition				J Nat Prod 77: 92-9 (2014) Article DOI: 10.1021/np400727r BindingDB Entry DOI: 10.7270/Q2Z89GC6
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153309 (BPH-1466) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O Show InChI InChI=1S/C22H26ClNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153310 (BPH-1461) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(C(O)=O)c1C(O)O Show InChI InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-14-30-17-11-8-10-16(15-17)21(25)24-19-13-9-12-18(22(26)27)20(19)23(28)29/h8-13,15,23,28-29H,2-7,14H2,1H3,(H,24,25)(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	164	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase (Mycobacterium tuberculosis H37Rv)	BDBM51599 (3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...) Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12 Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry				Bioorg Med Chem 18: 896-908 (2010) Article DOI: 10.1016/j.bmc.2009.11.033 BindingDB Entry DOI: 10.7270/Q2N300SV
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153311 (BPH-1294 | BPH-1296) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(OC)c(OC)cc1C(O)=O Show InChI InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	205	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Decaprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153312 (BPH-1432) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(c1)P(O)(O)=O Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-7-14-27-19-12-8-10-17(15-19)21(23)22-18-11-9-13-20(16-18)28(24,25)26/h8-13,15-16H,2-7,14H2,1H3,(H,22,23)(H2,24,25,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.5	n/a
University of California San Diego					Assay Description We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Tuberculosinyl adenosine transferase (Mycobacterium tuberculosis H37Rv)	BDBM25288 (BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...) Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 µM TPP, 100 µM adenosine,75 µg/mL Rv3...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Stromelysin-1 (Homo sapiens (Human))	BDBM50241504 (3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...) Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
University of California at San Diego					Assay Description Inhibition assay using matrix metalloproteinases.				Chem Biol Drug Des 78: 191-8 (2011) Article DOI: 10.1111/j.1747-0285.2011.01148.x BindingDB Entry DOI: 10.7270/Q2KD1WDJ
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r| Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair

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