Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'sun' and Initial = 'cc'   

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
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to BRD2 BD1 to BD2 (G73 to A560 residues) (unknown origin)				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220432 (US9296741, 21) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H21N3O4S/c1-3-30(27,28)24-15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-25(2)22(26)21-17(19)11-12-23-21/h4-14,23-24H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibitory activity against human placental aldose reductase				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220415 (US9296741, 4) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220433 (US9296741, 22) Show SMILES CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H22N4O4S/c1-25(2)31(28,29)24-15-9-10-20(30-16-7-5-4-6-8-16)18(13-15)19-14-26(3)22(27)21-17(19)11-12-23-21/h4-14,23-24H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220445 (US9296741, 34) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2Cl)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H17ClFN3O4S/c1-26-11-16(14-7-8-24-20(14)21(26)27)15-10-13(25-31(2,28)29)4-6-18(15)30-19-5-3-12(23)9-17(19)22/h3-11,24-25H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241749 (CHEMBL4098055) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H20ClN3O4S/c1-3-31(28,29)25-15-6-9-20(30-16-7-4-14(23)5-8-16)18(12-15)19-13-26(2)22(27)21-17(19)10-11-24-21/h4-13,24-25H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220506 (US9296741, 95) Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)S(N)(=O)=O)c2cc[nH]c2c1=O Show InChI InChI=1S/C20H17N3O4S/c1-23-12-17(15-9-10-22-19(15)20(23)24)16-11-14(28(21,25)26)7-8-18(16)27-13-5-3-2-4-6-13/h2-12,22H,1H3,(H2,21,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220468 (US9296741, 57) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H25N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h8-13,15,22-23H,3-7H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220434 (US9296741, 23) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)cnc2Oc2ccccc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C20H18N4O4S/c1-24-12-17(15-8-9-21-18(15)20(24)25)16-10-13(23-29(2,26)27)11-22-19(16)28-14-6-4-3-5-7-14/h3-12,21,23H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220416 (US9296741, 5) Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C22H18F3N3O4S/c1-28-12-18(16-9-10-26-20(16)21(28)29)17-11-14(27-33(30,31)13-22(23,24)25)7-8-19(17)32-15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220438 (US9296741, 27) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H17F2N3O4S/c1-26-11-16(14-7-8-24-20(14)21(26)27)15-10-13(25-31(2,28)29)4-6-18(15)30-19-5-3-12(22)9-17(19)23/h3-11,24-25H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220496 (US9296741, 85) Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)S(C)(=O)=O)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-20(16)21(23)24)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13,22H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Compound was tested in vitro for its inhibitory activity against human placental aldose reductase				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220422 (US9296741, 11) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccnc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C20H18N4O4S/c1-24-12-17(15-7-9-22-19(15)20(24)25)16-10-13(23-29(2,26)27)5-6-18(16)28-14-4-3-8-21-11-14/h3-12,22-23H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241744 (CHEMBL4060619) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2C(F)(F)F)c2cc[nH]c2c1=O Show InChI InChI=1S/C22H18F3N3O4S/c1-28-12-16(14-9-10-26-20(14)21(28)29)15-11-13(27-33(2,30)31)7-8-18(15)32-19-6-4-3-5-17(19)22(23,24)25/h3-12,26-27H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241743 (CHEMBL4059602) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(cc2)C(F)(F)F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C23H20F3N3O4S/c1-3-34(31,32)28-15-6-9-20(33-16-7-4-14(5-8-16)23(24,25)26)18(12-15)19-13-29(2)22(30)21-17(19)10-11-27-21/h4-13,27-28H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220501 (US9296741, 90) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(cc2)C#N)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C23H20N4O4S/c1-3-32(29,30)26-16-6-9-21(31-17-7-4-15(13-24)5-8-17)19(12-16)20-14-27(2)23(28)22-18(20)10-11-25-22/h4-12,14,25-26H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220417 (US9296741, 6) Show SMILES CC(=O)Nc1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19N3O3/c1-14(26)24-15-8-9-20(28-16-6-4-3-5-7-16)18(12-15)19-13-25(2)22(27)21-17(19)10-11-23-21/h3-13,23H,1-2H3,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Compound was tested in vitro for its inhibitory activity against human placental aldose reductase				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of Fibrinogen binding to Fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220473 (US9296741, 62) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H18F3N3O4S/c1-3-33(30,31)27-13-4-5-19(32-21-17(24)8-12(23)9-18(21)25)15(10-13)16-11-28(2)22(29)20-14(16)6-7-26-20/h4-11,26-27H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220430 (US9296741, 19) Show SMILES Cn1cc(-c2cc(ccc2Oc2ccccc2)C(N)=O)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H17N3O3/c1-24-12-17(15-9-10-23-19(15)21(24)26)16-11-13(20(22)25)7-8-18(16)27-14-5-3-2-4-6-14/h2-12,23H,1H3,(H2,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220470 (US9296741, 59) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c2c1=O Show InChI InChI=1S/C21H23F2N3O4S/c1-26-12-17(15-7-10-24-19(15)20(26)27)16-11-13(25-31(2,28)29)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14,24-25H,5-6,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241753 (CHEMBL4061028) Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCC(CC2)N(C)C)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 |(2.37,-37.72,;3.71,-38.49,;5.04,-37.72,;4.26,-36.38,;5.8,-36.38,;6.38,-38.49,;7.7,-37.73,;9.04,-38.5,;10.38,-37.73,;10.37,-36.18,;11.7,-35.4,;13.04,-36.17,;13.04,-37.7,;14.37,-38.46,;15.71,-37.7,;15.71,-36.16,;14.37,-35.38,;17.04,-38.46,;17.04,-40,;18.37,-37.7,;9.04,-35.41,;7.71,-36.18,;9.02,-33.87,;7.69,-33.11,;7.69,-31.57,;6.36,-30.79,;9.03,-30.79,;9.03,-29.25,;10.36,-31.57,;11.82,-31.1,;12.71,-32.34,;11.8,-33.58,;10.35,-33.1,)| Show InChI InChI=1S/C24H32N4O4S/c1-5-33(30,31)26-16-6-11-22(32-18-9-7-17(8-10-18)27(2)3)20(14-16)21-15-28(4)24(29)23-19(21)12-13-25-23/h6,11-15,17-18,25-26H,5,7-10H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220552 (US9296741, 141) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2cncnc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C20H19N5O4S/c1-3-30(27,28)24-13-4-5-18(29-14-9-21-12-22-10-14)16(8-13)17-11-25(2)20(26)19-15(17)6-7-23-19/h4-12,23-24H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220424 (US9296741, 13) Show SMILES CCNC(=O)c1ccc(Oc2ccccc2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C23H21N3O3/c1-3-24-22(27)15-9-10-20(29-16-7-5-4-6-8-16)18(13-15)19-14-26(2)23(28)21-17(19)11-12-25-21/h4-14,25H,3H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220555 (US9296741, 144) Show SMILES CCS(=O)(=O)Nc1ccc(OCC(C)(C)C)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C21H27N3O4S/c1-6-29(26,27)23-14-7-8-18(28-13-21(2,3)4)16(11-14)17-12-24(5)20(25)19-15(17)9-10-22-19/h7-12,22-23H,6,13H2,1-5H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220412 (US9296741, 1) Show SMILES Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-19(16)20(22)23)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13,21H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220474 (US9296741, 63) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OCc2ccccc2)c2cc[nH]c2c1=O Show InChI InChI=1S/C22H21N3O4S/c1-25-13-19(17-10-11-23-21(17)22(25)26)18-12-16(24-30(2,27)28)8-9-20(18)29-14-15-6-4-3-5-7-15/h3-13,23-24H,14H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM220440 (US9296741, 29) Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)c2cc[nH]c2c1=O Show InChI InChI=1S/C20H23N3O5S/c1-23-12-17(15-5-8-21-19(15)20(23)24)16-11-13(22-29(2,25)26)3-4-18(16)28-14-6-9-27-10-7-14/h3-5,8,11-12,14,21-22H,6-7,9-10H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description The compound was tested for the inhibition of fibrinogen receptor				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241752 (CHEMBL4089203) Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H28N4O4S/c1-4-31(28,29)24-15-5-6-20(30-16-8-11-25(2)12-9-16)18(13-15)19-14-26(3)22(27)21-17(19)7-10-23-21/h5-7,10,13-14,16,23-24H,4,8-9,11-12H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241750 (CHEMBL4088769) Show SMILES Cn1cc(ccc1=O)-c1ccccc1Oc1ccccc1 Show InChI InChI=1S/C18H15NO2/c1-19-13-14(11-12-18(19)20)16-9-5-6-10-17(16)21-15-7-3-2-4-8-15/h2-13H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241734 (CHEMBL4082851) Show SMILES Cc1cc(c[nH]c1=O)-c1ccccc1Oc1ccccc1 Show InChI InChI=1S/C18H15NO2/c1-13-11-14(12-19-18(13)20)16-9-5-6-10-17(16)21-15-7-3-2-4-8-15/h2-12H,1H3,(H,19,20)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50241735 (CHEMBL4100828) Show SMILES Cn1cc(cc(N)c1=O)-c1ccccc1Oc1ccccc1 Show InChI InChI=1S/C18H16N2O2/c1-20-12-13(11-16(19)18(20)21)15-9-5-6-10-17(15)22-14-7-3-2-4-8-14/h2-12H,19H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506590 (CHEMBL4593992) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:21| Show InChI InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506594 (CHEMBL4556998) Show SMILES [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C25H21N5O/c1-16-21-10-9-17-14-28-24(29-20-8-5-11-27-15-20)30-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11-12,14-16,21H,9-10H2,1H3,(H,28,29,30)/t16-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506592 (CHEMBL4535154) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506585 (CHEMBL4515358) Show SMILES C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506593 (CHEMBL4540440) Show SMILES [H][C@@]12CCc3cn(nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1)C(=O)c1ccccc1 |r,t:12| Show InChI InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506584 (CHEMBL221360) Show SMILES Brc1c(Br)c(Br)c2[nH]c(=O)[nH]c2c1Br Show InChI InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506591 (CHEMBL4548727) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@@]1(C)C=C(C#N)C(=O)[C@H]2C |r,t:22| Show InChI InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...) Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506589 (CHEMBL4549554) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:12| Show InChI InChI=1S/C20H17N3O3/c1-11-16-6-5-13-10-22-23-18(13)20(16,8-14(9-21)17(11)24)15-4-2-3-12(7-15)19(25)26/h2-4,7-8,10-11,16H,5-6H2,1H3,(H,22,23)(H,25,26)/t11-,16-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506587 (CHEMBL4551778) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(CC(C#N)C(=O)[C@H]2C)c1ccccc1 |r| Show InChI InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2b (Homo sapiens (Human))	BDBM220447 (US10633379, Compound X | US9296741, 36) Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12 Show InChI InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Antagonist activity at adenosine A2B receptor (unknown origin)				J Med Chem 60: 8369-8384 (2017) Article DOI: 10.1021/acs.jmedchem.7b00746 BindingDB Entry DOI: 10.7270/Q2251MB8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506586 (CHEMBL4459125) Show SMILES [H][C@@]12CCc3cncnc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:13| Show InChI InChI=1S/C20H17N3O/c1-13-17-8-7-14-11-22-12-23-19(14)20(17,9-15(10-21)18(13)24)16-5-3-2-4-6-16/h2-6,9,11-13,17H,7-8H2,1H3/t13-,17-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506583 (CHEMBL4562890) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=CC(=O)[C@H]2C)c1ccccc1 |r,c:21| Show InChI InChI=1S/C25H23N3O/c1-17-21-13-12-18-16-26-24(27-20-10-6-3-7-11-20)28-23(18)25(21,15-14-22(17)29)19-8-4-2-5-9-19/h2-11,14-17,21H,12-13H2,1H3,(H,26,27,28)/t17-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506588 (CHEMBL4467995) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:12| Show InChI InChI=1S/C19H17N3O/c1-12-16-8-7-13-11-21-22-18(13)19(16,9-14(10-20)17(12)23)15-5-3-2-4-6-15/h2-6,9,11-12,16H,7-8H2,1H3,(H,21,22)/t12-,16-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair

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