Compile Data Set for Download or QSAR

Found 13086 hits with Last Name = 'yang' and Initial = 'c'   

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
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50253328 ((S)-N-(4-((2-amino-4,5,6,7-tetrahydrobenzo[d]thiaz...) Show SMILES CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1 |r| Show InChI InChI=1S/C25H32N4OS/c1-2-14-29(21-11-12-22-23(17-21)31-25(26)28-22)15-6-5-13-27-24(30)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,16,21H,2,5-6,11-15,17H2,1H3,(H2,26,28)(H,27,30)/t21-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50459819 (CHEMBL4228445) Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 1 (24 to 144 residues) (unknown origin) expressed in ...				J Med Chem 61: 462-481 (2018) Article DOI: 10.1021/acs.jmedchem.6b01816 BindingDB Entry DOI: 10.7270/Q2CV4MD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181840 ((1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl 1-Meth...) Show SMILES O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12 Show InChI InChI=1S/C17H20N2O2/c20-17(14-10-18-15-5-2-1-4-13(14)15)21-11-12-7-9-19-8-3-6-16(12)19/h1-2,4-5,10,12,16,18H,3,6-9,11H2/t12-,16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.183	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181844 ((1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl 4-amin...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC[C@@H]1CCN2CCC[C@@H]12 Show InChI InChI=1S/C16H21ClN2O3/c1-21-15-8-13(18)12(17)7-11(15)16(20)22-9-10-4-6-19-5-2-3-14(10)19/h7-8,10,14H,2-6,9,18H2,1H3/t10-,14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.183	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50459819 (CHEMBL4228445) Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 2 (306 to 417residues) (unknown origin) expressed in ...				J Med Chem 61: 462-481 (2018) Article DOI: 10.1021/acs.jmedchem.6b01816 BindingDB Entry DOI: 10.7270/Q2CV4MD0
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50556826 (CHEMBL4745863) Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(O)=O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based rad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01913 BindingDB Entry DOI: 10.7270/Q2BG2SNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50368604 (CHEMBL1907770) Show SMILES [H]C12CN3C[C@]1(NC(=O)c1cc(Cl)c(N)cc1OC)C2CC3 |r| Show InChI InChI=1S/C15H18ClN3O2/c1-21-13-5-12(17)11(16)4-8(13)14(20)18-15-7-19-3-2-9(15)10(15)6-19/h4-5,9-10H,2-3,6-7,17H2,1H3,(H,18,20)/t9?,10?,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (Homo sapiens (Human))	BDBM50255183 ((1S,3S,6S,10aS)-1-benzyl-6-((S)-2-(methylamino)pro...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C32H42N4O3/c1-21(33-2)30(37)35-27-16-8-9-18-28-24(19-22-11-4-3-5-12-22)20-29(36(28)32(27)39)31(38)34-26-17-10-14-23-13-6-7-15-25(23)26/h3-7,11-13,15,21,24,26-29,33H,8-10,14,16-20H2,1-2H3,(H,34,38)(H,35,37)/t21-,24-,26+,27-,28-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...				J Med Chem 52: 593-6 (2009) Article DOI: 10.1021/jm801101z BindingDB Entry DOI: 10.7270/Q2Z03816
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50556827 (CHEMBL4748838) Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based rad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01913 BindingDB Entry DOI: 10.7270/Q2BG2SNB
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50459819 (CHEMBL4228445) Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD2 bromodomain 2 (349 to 460 residues) (unknown origin) expressed in...				J Med Chem 61: 462-481 (2018) Article DOI: 10.1021/acs.jmedchem.6b01816 BindingDB Entry DOI: 10.7270/Q2CV4MD0
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315206 ((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1 |r,c:2| Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 5 (Homo sapiens (Human))	BDBM50559603 (CHEMBL4787458) Show SMILES Cc1cc(OC2CCC3(CCCC3)CC2)c(CN2CCC(CC2)C(O)=O)c2ccccc12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to recombinant human S1P5 receptor expressed in Chem-1 cell membrane by 33P-SIP binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00631 BindingDB Entry DOI: 10.7270/Q2D79G4R
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181845 ((1S,7aS)-1-{[(4-amino-5-chloro-2-methoxybenzoyl)am...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12 Show InChI InChI=1S/C17H24ClN3O2/c1-21-6-3-4-15(21)11(5-7-21)10-20-17(22)12-8-13(18)14(19)9-16(12)23-2/h8-9,11,15H,3-7,10H2,1-2H3,(H2-,19,20,22)/p+1/t11-,15-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50255183 ((1S,3S,6S,10aS)-1-benzyl-6-((S)-2-(methylamino)pro...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C32H42N4O3/c1-21(33-2)30(37)35-27-16-8-9-18-28-24(19-22-11-4-3-5-12-22)20-29(36(28)32(27)39)31(38)34-26-17-10-14-23-13-6-7-15-25(23)26/h3-7,11-13,15,21,24,26-29,33H,8-10,14,16-20H2,1-2H3,(H,34,38)(H,35,37)/t21-,24-,26+,27-,28-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...				J Med Chem 52: 593-6 (2009) Article DOI: 10.1021/jm801101z BindingDB Entry DOI: 10.7270/Q2Z03816
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50463297 (CHEMBL4246433) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)C(O)c1ccc(OC)cc1)ccc3OC |r,THB:10:9:17:5.6.4| Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis				Bioorg Med Chem 26: 4254-4263 (2018) Article DOI: 10.1016/j.bmc.2018.07.020 BindingDB Entry DOI: 10.7270/Q28W3GZJ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50463294 (CHEMBL4249256) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@H](C(=O)c4ccccc4)[C@]2(OC)C=C1)ccc3OC |r,wU:16.16,1.0,wD:17.38,28.36,7.7,19.23,c:37,THB:10:9:17:5.6.4,(9.78,-11.07,;9.03,-9.74,;7.65,-10.81,;5.94,-9.74,;6.72,-8.4,;5.95,-7.07,;6.71,-5.74,;8.25,-5.74,;9.79,-5.74,;9.03,-4.41,;9.78,-3.07,;11.32,-3.05,;12.66,-3.81,;12.64,-2.27,;7.47,-5.14,;7.41,-7.18,;8.25,-8.41,;9.02,-7.07,;10.56,-7.06,;11.34,-8.4,;12.88,-8.4,;13.65,-7.07,;13.65,-9.73,;12.87,-11.06,;13.64,-12.4,;15.18,-12.4,;15.95,-11.05,;15.18,-9.72,;10.59,-9.7,;11.34,-11.07,;10.57,-12.41,;9.25,-8.93,;10.35,-7.84,;4.41,-7.06,;3.64,-8.38,;4.4,-9.72,;3.62,-11.05,;2.08,-11.04,)| Show InChI InChI=1S/C31H33NO4/c1-34-23-11-10-21-16-24-29-12-13-31(35-2,22(17-29)26(33)20-6-4-3-5-7-20)28-30(29,25(21)27(23)36-28)14-15-32(24)18-19-8-9-19/h3-7,10-13,19,22,24,28H,8-9,14-18H2,1-2H3/t22-,24-,28-,29-,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis				Bioorg Med Chem 26: 4254-4263 (2018) Article DOI: 10.1016/j.bmc.2018.07.020 BindingDB Entry DOI: 10.7270/Q28W3GZJ
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50393632 (CHEMBL2158601) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50253393 (CHEMBL495327 | Naphthalene-2-carboxylic acid (4-{2...) Show SMILES CCCN(CC[C@H]1CC[C@@H](CC1)NC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1 |r,wU:6.5,wD:25.27,9.12,(-.71,-29.3,;-.71,-27.76,;-2.04,-26.99,;-2.04,-25.45,;-.71,-24.68,;.63,-25.45,;1.96,-24.68,;1.95,-23.14,;3.3,-22.38,;4.63,-23.15,;4.62,-24.69,;3.29,-25.46,;5.96,-22.39,;7.29,-23.16,;7.29,-24.7,;8.63,-22.39,;9.96,-23.16,;11.29,-22.4,;11.29,-20.86,;12.62,-20.09,;12.62,-18.55,;11.28,-17.78,;9.95,-18.55,;9.95,-20.08,;8.62,-20.85,;-3.37,-24.67,;-3.37,-23.13,;-4.72,-22.35,;-6.05,-23.12,;-7.53,-22.64,;-8.45,-23.9,;-9.99,-23.9,;-7.53,-25.16,;-6.05,-24.67,;-4.72,-25.44,)| Show InChI InChI=1S/C29H38N4OS/c1-2-16-33(25-13-14-26-27(19-25)35-29(30)32-26)17-15-20-7-11-24(12-8-20)31-28(34)23-10-9-21-5-3-4-6-22(21)18-23/h3-6,9-10,18,20,24-25H,2,7-8,11-17,19H2,1H3,(H2,30,32)(H,31,34)/t20-,24-,25-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181837 ((1S,7aR)-hexahydro-1H-pyrrolizin-1-ylmethyl 1-meth...) Show SMILES Cn1nc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)c2ccccc12 Show InChI InChI=1S/C17H21N3O2/c1-19-15-6-3-2-5-13(15)16(18-19)17(21)22-11-12-8-10-20-9-4-7-14(12)20/h2-3,5-6,12,14H,4,7-11H2,1H3/t12-,14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50253473 (CHEMBL492883 | N-(4-{2-[((S)-2-Amino-4,5,6,7-tetra...) Show SMILES CCCN(CC[C@H]1CC[C@@H](CC1)NC(=O)\C=C\c1ccccc1)[C@H]1CCc2nc(N)sc2C1 |r,wU:6.5,wD:9.12,23.24,(-.41,-16.74,;-.41,-15.2,;-1.74,-14.43,;-1.74,-12.89,;-.41,-12.12,;.93,-12.89,;2.26,-12.12,;2.25,-10.58,;3.59,-9.82,;4.93,-10.59,;4.92,-12.14,;3.59,-12.9,;6.26,-9.83,;7.59,-10.6,;7.59,-12.14,;8.93,-9.83,;10.26,-10.6,;11.6,-9.83,;12.92,-10.61,;14.26,-9.85,;14.26,-8.3,;12.92,-7.53,;11.59,-8.3,;-3.07,-12.11,;-3.07,-10.57,;-4.42,-9.79,;-5.75,-10.56,;-7.23,-10.08,;-8.15,-11.34,;-9.69,-11.34,;-7.23,-12.6,;-5.75,-12.11,;-4.42,-12.88,)| Show InChI InChI=1S/C27H38N4OS/c1-2-17-31(23-13-14-24-25(19-23)33-27(28)30-24)18-16-21-8-11-22(12-9-21)29-26(32)15-10-20-6-4-3-5-7-20/h3-7,10,15,21-23H,2,8-9,11-14,16-19H2,1H3,(H2,28,30)(H,29,32)/b15-10+/t21-,22-,23-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50556825 (CHEMBL4787784) Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(O)=O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based rad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01913 BindingDB Entry DOI: 10.7270/Q2BG2SNB
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453769 (CHEMBL4214978) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21 |(25.46,-23.84,;24.12,-23.07,;22.78,-23.85,;22.78,-25.38,;21.46,-26.15,;20.13,-25.39,;20.12,-23.85,;21.44,-23.08,;21.43,-21.53,;20.18,-20.63,;18.71,-21.11,;20.65,-19.16,;22.19,-19.15,;22.68,-20.61,;24.15,-21.08,;18.99,-26.41,;19.62,-27.81,;19,-29.2,;19.89,-30.44,;21.42,-30.28,;22.03,-28.88,;23.56,-28.71,;24.33,-27.37,;23.7,-25.96,;25.84,-27.69,;26.01,-29.22,;27.25,-30.12,;27.09,-31.65,;25.68,-32.28,;25.52,-33.82,;24.44,-31.38,;24.6,-29.85,;21.14,-27.65,)| Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50459819 (CHEMBL4228445) Show SMILES CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NC)C1CC1 |(34.96,-28.14,;33.49,-28.62,;32.34,-27.6,;32.49,-26.07,;31.08,-25.45,;30.06,-26.6,;30.85,-27.93,;30.23,-29.34,;31.14,-30.58,;32.66,-30.41,;33.58,-31.65,;32.96,-33.05,;31.44,-33.22,;30.55,-34.48,;29.08,-34.01,;27.74,-34.79,;26.4,-34.02,;25.07,-34.79,;24.91,-36.32,;26.05,-37.35,;23.4,-36.64,;22.63,-35.31,;23.67,-34.16,;23.35,-32.66,;26.4,-32.47,;25.07,-31.7,;25.07,-30.16,;27.73,-31.7,;29.07,-32.47,;30.53,-31.98,;35.11,-31.48,;35.73,-30.07,;36.02,-32.72,;35.4,-34.13,;30.74,-23.95,;31.21,-22.48,;29.7,-22.81,)| Show InChI InChI=1S/C26H28N8O3/c1-6-34-20(11-17(32-34)14-7-8-14)29-24-22-15-10-19(36-5)16(21-12(2)33-37-13(21)3)9-18(15)28-23(22)30-25(31-24)26(35)27-4/h9-11,14H,6-8H2,1-5H3,(H,27,35)(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) expressed in ...				J Med Chem 61: 462-481 (2018) Article DOI: 10.1021/acs.jmedchem.6b01816 BindingDB Entry DOI: 10.7270/Q2CV4MD0
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453810 (CHEMBL4208405) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453807 (CHEMBL4211497) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c21 |(9.93,-36.85,;8.59,-36.08,;7.25,-36.86,;7.25,-38.39,;5.93,-39.16,;4.6,-38.4,;4.59,-36.86,;5.91,-36.09,;5.91,-34.54,;4.65,-33.64,;3.19,-34.12,;5.12,-32.17,;6.67,-32.16,;7.15,-33.63,;8.62,-34.1,;3.46,-39.42,;4.09,-40.82,;3.47,-42.21,;4.36,-43.45,;5.89,-43.28,;6.5,-41.89,;8.04,-41.72,;8.81,-40.39,;10.32,-40.7,;10.48,-42.24,;11.72,-43.13,;11.57,-44.66,;10.16,-45.3,;10,-46.83,;8.92,-44.39,;9.07,-42.86,;5.61,-40.66,)| Show InChI InChI=1S/C24H18FN5O2/c1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-5-4-13(25)6-14(17)18/h4-10,26H,1-3H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366704 (CHEMBL4166630) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c21 |(56.18,-8.92,;54.93,-8.02,;53.53,-8.66,;53.38,-10.19,;51.98,-10.83,;50.73,-9.93,;50.87,-8.41,;52.27,-7.77,;52.41,-6.24,;51.25,-5.22,;49.75,-5.56,;51.86,-3.81,;53.4,-3.95,;53.73,-5.46,;55.15,-6.07,;49.48,-10.85,;49.97,-12.32,;49.2,-13.65,;49.98,-14.98,;49.21,-16.32,;51.52,-14.98,;52.29,-13.65,;53.83,-13.65,;54.6,-14.98,;53.98,-16.39,;55.12,-17.42,;54.96,-18.95,;56.46,-16.65,;56.14,-15.15,;57.17,-14,;56.69,-12.54,;58.67,-14.32,;51.52,-12.3,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)31-20(8-12(3)29-31)28-24-22-16-10-19(32-7)17(21-13(4)30-33-14(21)5)9-18(16)27-23(22)25-15(6)26-24/h8-11H,1-7H3,(H2,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM179480 (US9675697, Cpd. No. 68) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)| Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50343522 ((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r| Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50253472 (Benzofuran-2-carboxylic acid (4-{2-[((S)-2-amino-4...) Show SMILES CCCN(CC[C@H]1CC[C@@H](CC1)NC(=O)c1cc2ccccc2o1)[C@H]1CCc2nc(N)sc2C1 |r,wU:6.5,wD:9.12,24.26,(22,-4.24,;22.01,-2.7,;20.67,-1.93,;20.67,-.39,;22.01,.38,;23.34,-.39,;24.68,.38,;24.67,1.92,;26.01,2.68,;27.34,1.91,;27.33,.36,;26,-.4,;28.68,2.67,;30.01,1.9,;30.01,.36,;31.34,2.67,;32.75,2.04,;33.77,3.18,;35.31,3.18,;36.08,4.51,;35.31,5.85,;33.78,5.85,;33.01,4.52,;31.5,4.2,;19.34,.38,;19.34,1.93,;18,2.71,;16.67,1.94,;15.19,2.42,;14.27,1.16,;12.73,1.16,;15.19,-.1,;16.67,.38,;18,-.38,)| Show InChI InChI=1S/C27H36N4O2S/c1-2-14-31(21-11-12-22-25(17-21)34-27(28)30-22)15-13-18-7-9-20(10-8-18)29-26(32)24-16-19-5-3-4-6-23(19)33-24/h3-6,16,18,20-21H,2,7-15,17H2,1H3,(H2,28,30)(H,29,32)/t18-,20-,21-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Mer (Homo sapiens (Human))	BDBM50384584 (CHEMBL2036807 | US9744172, Compound UNC607A) Show SMILES N[C@H]1CC[C@H](Cn2nc(-c3ccc(cc3)N3CCNCC3)c3cnc(NCCCc4ccccc4)nc23)CC1 |r,wU:4.4,wD:1.0,(41.81,-28.1,;42.85,-26.96,;44.35,-27.28,;45.39,-26.14,;44.91,-24.68,;45.94,-23.54,;45.47,-22.07,;46.38,-20.82,;45.47,-19.56,;45.94,-18.1,;47.45,-17.78,;47.93,-16.32,;46.9,-15.17,;45.38,-15.5,;44.91,-16.96,;47.36,-13.71,;48.87,-13.39,;49.35,-11.94,;48.32,-10.79,;46.81,-11.11,;46.33,-12.57,;43.99,-20.04,;42.66,-19.28,;41.33,-20.05,;41.33,-21.6,;39.99,-22.36,;38.66,-21.59,;38.66,-20.05,;37.33,-19.28,;37.33,-17.74,;38.67,-16.98,;38.67,-15.44,;37.34,-14.67,;36,-15.45,;36,-16.98,;42.66,-22.37,;43.99,-21.6,;43.41,-24.35,;42.38,-25.49,)| Show InChI InChI=1S/C31H40N8/c32-26-12-8-24(9-13-26)22-39-30-28(21-35-31(36-30)34-16-4-7-23-5-2-1-3-6-23)29(37-39)25-10-14-27(15-11-25)38-19-17-33-18-20-38/h1-3,5-6,10-11,14-15,21,24,26,33H,4,7-9,12-13,16-20,22,32H2,(H,34,35,36)/t24-,26-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menton equation				ACS Med Chem Lett 3: 129-134 (2012) Article DOI: 10.1021/ml200239k BindingDB Entry DOI: 10.7270/Q2F76DMC
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50463297 (CHEMBL4246433) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)C(O)c1ccc(OC)cc1)ccc3OC |r,THB:10:9:17:5.6.4| Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis				Bioorg Med Chem 26: 4254-4263 (2018) Article DOI: 10.1016/j.bmc.2018.07.020 BindingDB Entry DOI: 10.7270/Q28W3GZJ
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50556828 (CHEMBL4798771) Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(O)=O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [Glp65, Nle75, Tyr77][125I]-apelin13 from human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting based rad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01913 BindingDB Entry DOI: 10.7270/Q2BG2SNB
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50166450 ((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...) Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r| Show InChI InChI=1S/C27H22F5N3O3/c1-38-23-12-5-9-17(24(23)29)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)28)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Displacement of [125I]Pro-N-Et-GnRH from human cloned GnRH receptor expressed in HEK cells				Bioorg Med Chem Lett 18: 4503-7 (2008) Article DOI: 10.1016/j.bmcl.2008.07.059 BindingDB Entry DOI: 10.7270/Q2QR4WZJ
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 [326-398] (Homo sapiens (Human))	BDBM179480 (US9675697, Cpd. No. 68) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)| Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.650	-52.4	n/a	n/a	n/a	n/a	n/a	n/a	25
THE REGENTS OF THE UNIVERSITY OF MICHIGAN US Patent					Assay Description Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...				US Patent US9675697 (2017) BindingDB Entry DOI: 10.7270/Q2CC0XV6
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM26223 ((3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C25H36N4O3/c1-16(26-2)23(30)28-21-12-6-4-10-18-14-15-22(29(18)25(21)32)24(31)27-20-13-7-9-17-8-3-5-11-19(17)20/h3,5,8,11,16,18,20-22,26H,4,6-7,9-10,12-15H2,1-2H3,(H,27,31)(H,28,30)/t16-,18-,20+,21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...				J Med Chem 52: 593-6 (2009) Article DOI: 10.1021/jm801101z BindingDB Entry DOI: 10.7270/Q2Z03816
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181842 ((1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl 5-Fluo...) Show SMILES Fc1ccc2[nH]cc(C(=O)OC[C@@H]3CCN4CCC[C@@H]34)c2c1 Show InChI InChI=1S/C17H19FN2O2/c18-12-3-4-15-13(8-12)14(9-19-15)17(21)22-10-11-5-7-20-6-1-2-16(11)20/h3-4,8-9,11,16,19H,1-2,5-7,10H2/t11-,16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50393631 (CHEMBL2158600) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay				J Med Chem 55: 106-14 (2012) Article DOI: 10.1021/jm201072x BindingDB Entry DOI: 10.7270/Q2BG2Q3B
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366716 (CHEMBL4174669) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c21 |(37.3,-7.41,;36.04,-6.52,;34.64,-7.16,;34.49,-8.69,;33.09,-9.33,;31.83,-8.43,;31.98,-6.9,;33.38,-6.27,;33.52,-4.74,;32.37,-3.72,;30.86,-4.05,;32.97,-2.31,;34.51,-2.45,;34.84,-3.95,;36.26,-4.56,;30.59,-9.35,;31.08,-10.81,;30.31,-12.15,;31.09,-13.48,;30.32,-14.82,;32.63,-13.48,;33.4,-12.15,;34.94,-12.15,;35.71,-13.48,;37.25,-13.64,;37.57,-15.15,;38.97,-15.78,;36.23,-15.92,;35.92,-17.42,;34.46,-17.89,;33.32,-16.86,;33.64,-15.36,;35.09,-14.89,;32.63,-10.8,)| Show InChI InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453810 (CHEMBL4208405) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315205 ((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11| Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315205 ((R)-2-(6-fluoro-3-(1-(3-methoxypyrazin-2-yl)ethyl)...) Show SMILES COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc12 |r,c:11| Show InChI InChI=1S/C20H24FN3O/c1-13(19-20(25-4)23-9-8-22-19)18-14(7-10-24(2)3)11-15-12-16(21)5-6-17(15)18/h5-6,8-9,12-13H,7,10-11H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of histamine H1 receptor				Bioorg Med Chem Lett 20: 5874-8 (2010) Article DOI: 10.1016/j.bmcl.2010.07.117 BindingDB Entry DOI: 10.7270/Q26W9BDC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Mer (Homo sapiens (Human))	BDBM50384583 (CHEMBL2036806) Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |r,wU:13.12,wD:16.16,(19.9,-18.03,;19.9,-19.57,;21.23,-20.34,;21.23,-21.88,;22.56,-22.65,;23.9,-21.88,;23.9,-20.34,;25.23,-19.57,;26.56,-20.33,;28.04,-19.85,;28.95,-21.11,;28.04,-22.36,;28.51,-23.83,;27.48,-24.97,;27.96,-26.43,;26.92,-27.57,;25.42,-27.25,;24.38,-28.39,;24.95,-25.78,;25.98,-24.64,;26.56,-21.88,;25.23,-22.65,;28.51,-18.39,;30.02,-18.07,;30.5,-16.61,;29.47,-15.46,;27.95,-15.79,;27.48,-17.25,;29.93,-14,;31.44,-13.68,;31.92,-12.22,;30.89,-11.08,;29.38,-11.39,;28.9,-12.86,)| Show InChI InChI=1S/C26H38N8/c1-2-3-12-29-26-30-17-23-24(20-6-10-22(11-7-20)33-15-13-28-14-16-33)32-34(25(23)31-26)18-19-4-8-21(27)9-5-19/h6-7,10-11,17,19,21,28H,2-5,8-9,12-16,18,27H2,1H3,(H,29,30,31)/t19-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mer using EFPIYDFLPAKKK-CONH2 as substrate by Michaelis-Menton equation				ACS Med Chem Lett 3: 129-134 (2012) Article DOI: 10.1021/ml200239k BindingDB Entry DOI: 10.7270/Q2F76DMC
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50253394 (CHEMBL494308 | Naphthalene-2-carboxylic acid (4-{2...) Show SMILES CCCCN(CC[C@H]1CC[C@@H](CC1)NC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1 |r,wU:7.6,wD:26.28,10.13,(25.45,-29.36,;24.12,-28.59,;24.12,-27.05,;22.79,-26.28,;22.79,-24.74,;24.12,-23.97,;25.46,-24.74,;26.79,-23.97,;26.78,-22.43,;28.12,-21.67,;29.46,-22.44,;29.45,-23.98,;28.11,-24.75,;30.79,-21.68,;32.12,-22.45,;32.12,-23.99,;33.46,-21.68,;34.79,-22.45,;36.12,-21.69,;36.11,-20.15,;37.45,-19.38,;37.45,-17.84,;36.11,-17.07,;34.78,-17.84,;34.78,-19.37,;33.45,-20.14,;21.46,-23.96,;21.46,-22.42,;20.11,-21.64,;18.78,-22.41,;17.3,-21.93,;16.38,-23.19,;14.84,-23.19,;17.3,-24.45,;18.78,-23.96,;20.11,-24.73,)| Show InChI InChI=1S/C30H40N4OS/c1-2-3-17-34(26-14-15-27-28(20-26)36-30(31)33-27)18-16-21-8-12-25(13-9-21)32-29(35)24-11-10-22-6-4-5-7-23(22)19-24/h4-7,10-11,19,21,25-26H,2-3,8-9,12-18,20H2,1H3,(H2,31,33)(H,32,35)/t21-,25-,26-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50116766 ((-)-Pramipexole | (6S)-N(6)-propyl-4,5,6,7-tetrahy...) Show SMILES CCCN[C@H]1CCc2nc(N)sc2C1 |r| Show InChI InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum				J Med Chem 51: 5905-8 (2008) Article DOI: 10.1021/jm800471h BindingDB Entry DOI: 10.7270/Q2FN161H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50181841 ((1S,7aR)-hexahydro-1H-pyrrolizin-1-ylmethyl 1H-ind...) Show SMILES O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12 Show InChI InChI=1S/C16H19N3O2/c20-16(15-12-4-1-2-5-13(12)17-18-15)21-10-11-7-9-19-8-3-6-14(11)19/h1-2,4-5,11,14H,3,6-10H2,(H,17,18)/t11-,14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum				J Med Chem 49: 1125-39 (2006) Article DOI: 10.1021/jm0509501 BindingDB Entry DOI: 10.7270/Q2W096Q0
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50388994 (CHEMBL2063897) Show SMILES CCc1c(c(c(C(O)=O)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-43-45(33-14-16-35(49)17-15-33)46(47(48(57)58)53(43)4)34-10-9-11-39(30-34)55-28-26-54(27-29-55)38-20-18-36(19-21-38)51-64(61,62)41-22-23-42(44(31-41)56(59)60)50-37(24-25-52(2)3)32-63-40-12-7-6-8-13-40/h6-23,30-31,37,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay				J Med Chem 55: 4664-82 (2012) Article DOI: 10.1021/jm300178u BindingDB Entry DOI: 10.7270/Q2862HHV
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50397455 (CHEMBL2170838) Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-35(2)63-36(3)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(33-46)72(67,68)53(55,56)57)58-41(34-71-45-10-5-4-6-11-45)22-25-60-26-23-44(64)24-27-60/h4-21,32-33,35,41,44,58-59,64H,22-31,34H2,1-3H3,(H,65,66)/t41-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay				J Med Chem 55: 8502-14 (2012) Article DOI: 10.1021/jm3010306 BindingDB Entry DOI: 10.7270/Q2V69KQ9
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366724 (CHEMBL4172277) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c21 |(37.75,-45.36,;36.5,-44.46,;35.1,-45.1,;34.94,-46.63,;33.54,-47.27,;32.29,-46.37,;32.44,-44.84,;33.83,-44.2,;33.98,-42.68,;32.82,-41.66,;31.32,-42,;33.43,-40.25,;34.96,-40.39,;35.3,-41.89,;36.71,-42.51,;31.05,-47.29,;31.54,-48.75,;30.77,-50.09,;31.55,-51.42,;30.78,-52.76,;33.09,-51.42,;33.86,-50.09,;35.4,-50.09,;36.17,-51.42,;35.54,-52.83,;36.69,-53.86,;36.53,-55.39,;38.02,-53.09,;37.7,-51.58,;38.73,-50.44,;33.09,-48.74,)| Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(29(5)27-10)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM26218 ((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polari...				J Med Chem 52: 593-6 (2009) Article DOI: 10.1021/jm801101z BindingDB Entry DOI: 10.7270/Q2Z03816
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50315191 ((R)-N,N-dimethyl-2-(3-(1-(thiazol-2-yl)ethyl)-1H-i...) Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1nccs1 |r,c:2| Show InChI InChI=1S/C18H22N2S/c1-13(18-19-9-11-21-18)17-15(8-10-20(2)3)12-14-6-4-5-7-16(14)17/h4-7,9,11,13H,8,10,12H2,1-3H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at histamine H1 receptor				Bioorg Med Chem Lett 20: 2629-33 (2010) Article DOI: 10.1016/j.bmcl.2010.02.055 BindingDB Entry DOI: 10.7270/Q2NG4QSV
					More data for this Ligand-Target Pair

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