Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'nicolaou' and Initial = 'kc'   

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
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36603 (4'',6''-Dideoxybalanol, 6) Show SMILES OC(=O)c1cccc(O)c1C(=O)c1ccc(cc1)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O8/c31-19-12-10-17(11-13-19)26(34)30-21-15-29-14-2-5-23(21)38-28(37)18-8-6-16(7-9-18)25(33)24-20(27(35)36)3-1-4-22(24)32/h1,3-4,6-13,21,23,29,31-32H,2,5,14-15H2,(H,30,34)(H,35,36)/t21-,23-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.40	-49.1	5.5	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36604 (5'-Deoxybalanol, 7) Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-19-9-4-8-17(27(36)37)23(19)25(34)24-20(32)12-16(13-21(24)33)28(38)39-22-10-5-11-29-14-18(22)30-26(35)15-6-2-1-3-7-15/h1-4,6-9,12-13,18,22,29,31-33H,5,10-11,14H2,(H,30,35)(H,36,37)/t18-,22-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	-49.1	5.70	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM3207 (10''-Deoxybalanol, 4 | 2-{[2,6-dihydroxy-4-({[(3R,...) Show SMILES OC(=O)c1ccccc1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90	-48.8	6.30	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	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 KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	4.70	-48.3	n/a	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	5.30	-48.0	n/a	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36602 (14''-Decarboxybalanol hydrochloride, 5) Show SMILES Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1 |r| Show InChI InChI=1S/C27H26N2O8/c30-17-9-7-15(8-10-17)26(35)29-19-14-28-11-3-6-23(19)37-27(36)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-20(18)31/h1-2,4-5,7-10,12-13,19,23,28,30-33H,3,6,11,14H2,(H,29,35)/p+1/t19-,23-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	-46.2	18	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	19	-44.8	n/a	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36606 (H-89, 10) Show SMILES Brc1ccc(\C=C\CNCCNOS(=O)c2cccc3cnccc23)cc1 Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-26-27(25)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36605 (KT5720, 9) Show SMILES CCCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32-/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36604 (5'-Deoxybalanol, 7) Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-19-9-4-8-17(27(36)37)23(19)25(34)24-20(32)12-16(13-21(24)33)28(38)39-22-10-5-11-29-14-18(22)30-26(35)15-6-2-1-3-7-15/h1-4,6-9,12-13,18,22,29,31-33H,5,10-11,14H2,(H,30,35)(H,36,37)/t18-,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	69	-41.6	95	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36603 (4'',6''-Dideoxybalanol, 6) Show SMILES OC(=O)c1cccc(O)c1C(=O)c1ccc(cc1)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O8/c31-19-12-10-17(11-13-19)26(34)30-21-15-29-14-2-5-23(21)38-28(37)18-8-6-16(7-9-18)25(33)24-20(27(35)36)3-1-4-22(24)32/h1,3-4,6-13,21,23,29,31-32H,2,5,14-15H2,(H,30,34)(H,35,36)/t21-,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	80	-41.2	111	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM3207 (10''-Deoxybalanol, 4 | 2-{[2,6-dihydroxy-4-({[(3R,...) Show SMILES OC(=O)c1ccccc1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	640	-35.9	834	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36605 (KT5720, 9) Show SMILES CCCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>2.00E+3	>-33.1	n/a	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36602 (14''-Decarboxybalanol hydrochloride, 5) Show SMILES Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1 |r| Show InChI InChI=1S/C27H26N2O8/c30-17-9-7-15(8-10-17)26(35)29-19-14-28-11-3-6-23(19)37-27(36)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-20(18)31/h1-2,4-5,7-10,12-13,19,23,28,30-33H,3,6,11,14H2,(H,29,35)/p+1/t19-,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	-30.8	6.90E+3	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36600 (Benzophenone fragment, 2) Show SMILES COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 Show InChI InChI=1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	>-29.0	n/a	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (Oryctolagus cuniculus (Rabbit))	BDBM36601 (Hexahydroazepine, 3) Show SMILES O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C13H18N2O3/c16-10-5-3-9(4-6-10)13(18)15-11-8-14-7-1-2-12(11)17/h3-6,11-12,14,16-17H,1-2,7-8H2,(H,15,18)/t11-,12-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
University of California, San Diego					Assay Description Cyclic AMP-dependent protein kinase (PKA) enzyme inhibition assay using purified recombinant C subunit of PKA (catalytic (C) subunit (cPKA)) with hol...				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36606 (H-89, 10) Show SMILES Brc1ccc(\C=C\CNCCNOS(=O)c2cccc3cnccc23)cc1 Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-26-27(25)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.17E+4	-26.1	n/a	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36600 (Benzophenone fragment, 2) Show SMILES COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 Show InChI InChI=1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	>1.00E+6	>-17.4	n/a	n/a	n/a	n/a	n/a	7.5	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Protein kinase C beta type (Rattus norvegicus (rat))	BDBM36601 (Hexahydroazepine, 3) Show SMILES O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C13H18N2O3/c16-10-5-3-9(4-6-10)13(18)15-11-8-14-7-1-2-12(11)17/h3-6,11-12,14,16-17H,1-2,7-8H2,(H,15,18)/t11-,12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+6	>-17.4	n/a	n/a	n/a	n/a	n/a	n/a	30
University of California, San Diego					Assay Description Protein kinase C (PKC) enzyme inhibition assay using purified rat brain protein kinase C from Calbiochem #539494.				Chem Biol 2: 601-8 (1995) Article DOI: 10.1016/1074-5521(95)90124-8 BindingDB Entry DOI: 10.7270/Q2HQ3X8D
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM36609 (Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...) Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31| Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against binding to FKBP12				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM36609 (Rapamycin C-7, analog 4 | SIROLIMUS | US11603377, ...) Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31| Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against FKBP12 receptor				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM50172395 ((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...) Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against binding to FKBP12				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50172395 ((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...) Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against FKBP12 receptor				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50172384 (3-[4-(4-Carbamimidoyl-piperazin-1-yl)-3-nitro-benz...) Show SMILES [#7]\[#6](-[#7-])=[#7+]-1\[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1ccc(cc1-[#7+](-[#8-])=O)-[#6](=O)-[#7]-[#6]-[#6](-[#7]S(=O)(=O)c1c(-[#8])ccc2ccccc12)-[#6](-[#8])=O Show InChI InChI=1S/C25H27N7O8S/c26-25(27)31-11-9-30(10-12-31)19-7-5-16(13-20(19)32(37)38)23(34)28-14-18(24(35)36)29-41(39,40)22-17-4-2-1-3-15(17)6-8-21(22)33/h1-8,13,18,29H,9-12,14H2,(H6,26,27,28,33,34,35,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against integrin alpha-2b beta3				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50172384 (3-[4-(4-Carbamimidoyl-piperazin-1-yl)-3-nitro-benz...) Show SMILES [#7]\[#6](-[#7-])=[#7+]-1\[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1ccc(cc1-[#7+](-[#8-])=O)-[#6](=O)-[#7]-[#6]-[#6](-[#7]S(=O)(=O)c1c(-[#8])ccc2ccccc12)-[#6](-[#8])=O Show InChI InChI=1S/C25H27N7O8S/c26-25(27)31-11-9-30(10-12-31)19-7-5-16(13-20(19)32(37)38)23(34)28-14-18(24(35)36)29-41(39,40)22-17-4-2-1-3-15(17)6-8-21(22)33/h1-8,13,18,29H,9-12,14H2,(H6,26,27,28,33,34,35,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against alpha IIb beta-3 receptor				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Homo sapiens (Human))	BDBM50172364 (2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24...) Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 |r,c:59,t:11| Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15.0	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against synaptosomes using [3H]PbTx-3				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Homo sapiens (Human))	BDBM50172364 (2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24...) Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 |r,c:59,t:11| Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15.0	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against synaptosome using [3H]PbTx-3				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit NDUFA4 (Homo sapiens (Human))	BDBM50172374 (2,2-Dimethyl-6-[1-(3,4,5-trimethoxy-benzyl)-vinyl]...) Show SMILES COc1cc(CC(=C)c2ccc3OC(C)(C)CCc3c2)cc(OC)c1OC Show InChI InChI=1S/C23H28O4/c1-15(11-16-12-20(24-4)22(26-6)21(13-16)25-5)17-7-8-19-18(14-17)9-10-23(2,3)27-19/h7-8,12-14H,1,9-11H2,2-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against NADH-ubiquinone oxidoreductase				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit NDUFA4 (Homo sapiens (Human))	BDBM50172374 (2,2-Dimethyl-6-[1-(3,4,5-trimethoxy-benzyl)-vinyl]...) Show SMILES COc1cc(CC(=C)c2ccc3OC(C)(C)CCc3c2)cc(OC)c1OC Show InChI InChI=1S/C23H28O4/c1-15(11-16-12-20(24-4)22(26-6)21(13-16)25-5)17-7-8-19-18(14-17)9-10-23(2,3)27-19/h7-8,12-14H,1,9-11H2,2-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against NADH ubiquinone oxidoreductase				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit NDUFA4 (Homo sapiens (Human))	BDBM50172381 (2,2-Dimethyl-2H-chromene-6-carboxylic acid 3,4,5-t...) Show SMILES COc1cc(COC(=O)c2ccc3OC(C)(C)C=Cc3c2)cc(OC)c1OC |c:17| Show InChI InChI=1S/C22H24O6/c1-22(2)9-8-15-12-16(6-7-17(15)28-22)21(23)27-13-14-10-18(24-3)20(26-5)19(11-14)25-4/h6-12H,13H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against NADH ubiquinone oxidoreductase				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit NDUFA4 (Homo sapiens (Human))	BDBM50172381 (2,2-Dimethyl-2H-chromene-6-carboxylic acid 3,4,5-t...) Show SMILES COc1cc(COC(=O)c2ccc3OC(C)(C)C=Cc3c2)cc(OC)c1OC |c:17| Show InChI InChI=1S/C22H24O6/c1-22(2)9-8-15-12-16(6-7-17(15)28-22)21(23)27-13-14-10-18(24-3)20(26-5)19(11-14)25-4/h6-12H,13H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against NADH-ubiquinone oxidoreductase				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484273 (CHEMBL1824104) Show SMILES CC1(C)Oc2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)cc2C=C1 |c:37| Show InChI InChI=1S/C26H23BrF3NO4S/c1-25(2)13-12-20-14-19(8-10-22(20)34-25)17-31(16-18-6-4-3-5-7-18)36(32,33)24-11-9-21(27)15-23(24)35-26(28,29)30/h3-15H,16-17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	508	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484271 (CHEMBL1824130) Show SMILES CC(C)CN(Cc1ccc2OC(C)(C)C=Cc2c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |c:14| Show InChI InChI=1S/C22H26N2O5S/c1-16(2)14-23(30(27,28)20-8-6-19(7-9-20)24(25)26)15-17-5-10-21-18(13-17)11-12-22(3,4)29-21/h5-13,16H,14-15H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	532	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50396040 (CHEMBL1823895) Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccc2OC(C)(C)C=Cc2c1)c1ccccc1 |c:24| Show InChI InChI=1S/C26H27NO5S/c1-26(2)15-14-20-16-19(10-12-23(20)32-26)18-27(21-8-6-5-7-9-21)33(28,29)22-11-13-24(30-3)25(17-22)31-4/h5-17H,18H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	593	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484270 (CHEMBL1824127) Show SMILES CC(C)CN(Cc1ccc2OC(C)(C)C=Cc2c1)S(=O)(=O)c1cccc2ccccc12 |c:14| Show InChI InChI=1S/C26H29NO3S/c1-19(2)17-27(18-20-12-13-24-22(16-20)14-15-26(3,4)30-24)31(28,29)25-11-7-9-21-8-5-6-10-23(21)25/h5-16,19H,17-18H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	656	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484272 (CHEMBL1824131) Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CC(C)C)Cc1ccc2OC(C)(C)C=Cc2c1 |c:28| Show InChI InChI=1S/C24H31NO5S/c1-17(2)15-25(31(26,27)20-8-10-22(28-5)23(14-20)29-6)16-18-7-9-21-19(13-18)11-12-24(3,4)30-21/h7-14,17H,15-16H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	672	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484276 (CHEMBL1824129) Show SMILES CC(C)CN(Cc1ccc2OC(C)(C)C=Cc2c1)S(=O)(=O)c1cc(Cl)ccc1Cl |c:14| Show InChI InChI=1S/C22H25Cl2NO3S/c1-15(2)13-25(29(26,27)21-12-18(23)6-7-19(21)24)14-16-5-8-20-17(11-16)9-10-22(3,4)28-20/h5-12,15H,13-14H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	731	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484275 (CHEMBL1824132) Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N(CC(C)C)Cc1ccc2OC(C)(C)C=Cc2c1 |c:28| Show InChI InChI=1S/C24H31NO5S/c1-17(2)15-25(31(26,27)23-10-8-20(28-5)14-22(23)29-6)16-18-7-9-21-19(13-18)11-12-24(3,4)30-21/h7-14,17H,15-16H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Endothelial PAS domain-containing protein 1/Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50484274 (CHEMBL1824124) Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N(Cc1ccc2OC(C)(C)C=Cc2c1)C1CCCCC1 |c:24| Show InChI InChI=1S/C26H33NO5S/c1-26(2)15-14-20-16-19(10-12-23(20)32-26)18-27(21-8-6-5-7-9-21)33(28,29)25-13-11-22(30-3)17-24(25)31-4/h10-17,21H,5-9,18H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University School of Medicine Curated by ChEMBL					Assay Description Inhibition of hypoxia-induced HIF1 activation in human LN229 cells expressing HRE-AP reporter gene preincubated for 1 hr under normoxia condition fol...				Bioorg Med Chem Lett 21: 5528-32 (2011) Article DOI: 10.1016/j.bmcl.2011.06.099 BindingDB Entry DOI: 10.7270/Q2125WH0
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117084 ((5R,10S)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-...) Show SMILES COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCc2[nH]c(N)nc2-c2cc(O)c3ncc(O)c(O)c3c2O)C=C1Br |c:2,9,41| Show InChI InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117077 (3-[4-(3-Amino-propoxy)-3,5-dibromo-phenyl]-N-(4-ca...) Show SMILES NCCCOc1c(Br)cc(CC(N=O)C(=O)NCCCCC(N)=N)cc1Br Show InChI InChI=1S/C17H25Br2N5O3/c18-12-8-11(9-13(19)16(12)27-7-3-5-20)10-14(24-26)17(25)23-6-2-1-4-15(21)22/h8-9,14H,1-7,10,20H2,(H3,21,22)(H,23,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117090 ((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...) Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Homo sapiens (Human))	BDBM50172380 (CHEMBL370148 | Truncated brevetoxin B) Show SMILES CC1=CC(=O)O[C@H]2C[C@H]3O[C@@]4(C)C\C=C/[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C |c:13,t:1| Show InChI InChI=1S/C34H46O10/c1-18(17-35)10-20-12-25(36)34(6)27(38-20)14-23-24(42-34)13-22-21(39-23)8-7-9-31(3)29(40-22)16-32(4)26(43-31)15-28-33(5,44-32)19(2)11-30(37)41-28/h7-8,11,17,20-29,36H,1,9-10,12-16H2,2-6H3/b8-7-/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against synaptosomes using [3H]PbTx-3				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Homo sapiens (Human))	BDBM50172380 (CHEMBL370148 | Truncated brevetoxin B) Show SMILES CC1=CC(=O)O[C@H]2C[C@H]3O[C@@]4(C)C\C=C/[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C |c:13,t:1| Show InChI InChI=1S/C34H46O10/c1-18(17-35)10-20-12-25(36)34(6)27(38-20)14-23-24(42-34)13-22-21(39-23)8-7-9-31(3)29(40-22)16-32(4)26(43-31)15-28-33(5,44-32)19(2)11-30(37)41-28/h7-8,11,17,20-29,36H,1,9-10,12-16H2,2-6H3/b8-7-/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration against synaptosome using [3H]PbTx-3				J Med Chem 48: 5613-38 (2005) Article DOI: 10.1021/jm050524f BindingDB Entry DOI: 10.7270/Q2V988V1
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117088 (8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s...) Show SMILES COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(CCN)cc2Br)OC=C1Br |c:2,8,32| Show InChI InChI=1S/C20H21Br4N3O6/c1-30-16-13(23)8-20(32-9-14(16)24)18(28)15(27-33-20)19(29)26-4-5-31-17-11(21)6-10(2-3-25)7-12(17)22/h6-7,9,18,28H,2-5,8,25H2,1H3,(H,26,29)/t18-,20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117086 (8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s...) Show SMILES COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(cc2Br)C(O)CN)OC=C1Br |c:2,8,33| Show InChI InChI=1S/C20H21Br4N3O7/c1-31-16-12(23)6-20(33-8-13(16)24)18(29)15(27-34-20)19(30)26-2-3-32-17-10(21)4-9(5-11(17)22)14(28)7-25/h4-5,8,14,18,28-29H,2-3,6-7,25H2,1H3,(H,26,30)/t14?,18-,20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair
Mycothiol S-conjugate amidase (Mycobacterium tuberculosis)	BDBM50117078 (CHEMBL197081 | CHEMBL312123 | N-[2-(4-Amino-phenyl...) Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1 Show InChI InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis				Bioorg Med Chem Lett 12: 2487-90 (2002) BindingDB Entry DOI: 10.7270/Q2XD111C
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 76 total )  |  Next  |  Last  >>

Jump to: