Compile Data Set for Download or QSAR

Found 395 hits with Last Name = 'carlson' and Initial = 'a'   

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 4 (Homo sapiens (Human))	BDBM50443232 (CHEMBL3086883) Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	<85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human 6x-His-tagged BRD4 bromodomain 1 expressed in Escherichia coli				J Med Chem 61: 9316-9334 (2018) Article DOI: 10.1021/acs.jmedchem.8b01248 BindingDB Entry DOI: 10.7270/Q25T3PRQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM912 ((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	94	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 wild-type HIV-1 protease using fluorogenic peptide substrate incubated for 30 mins prior to substrate addition measured after 10 mins b...				J Med Chem 57: 6468-78 (2014) Article DOI: 10.1021/jm5008352 BindingDB Entry DOI: 10.7270/Q2V126G7
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50443232 (CHEMBL3086883) Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human 6x-His-tagged BRD3 bromodomain 1 expressed in Escherichia coli				J Med Chem 61: 9316-9334 (2018) Article DOI: 10.1021/acs.jmedchem.8b01248 BindingDB Entry DOI: 10.7270/Q25T3PRQ
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 (Homo sapiens (Human))	BDBM50443232 (CHEMBL3086883) Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human 6x-His-tagged BRD3 bromodomain 2 expressed in Escherichia coli				J Med Chem 61: 9316-9334 (2018) Article DOI: 10.1021/acs.jmedchem.8b01248 BindingDB Entry DOI: 10.7270/Q25T3PRQ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM912 ((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r| Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	230	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 multidrug resistant HIV-1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant using fluorogenic peptide substrate incubated for 30 mins prior...				J Med Chem 57: 6468-78 (2014) Article DOI: 10.1021/jm5008352 BindingDB Entry DOI: 10.7270/Q2V126G7
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50443232 (CHEMBL3086883) Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of human 6x-His-tagged BRD4 bromodomain 2 expressed in Escherichia coli				J Med Chem 61: 9316-9334 (2018) Article DOI: 10.1021/acs.jmedchem.8b01248 BindingDB Entry DOI: 10.7270/Q25T3PRQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50058936 (CHEMBL3393116) Show SMILES [O-][N+](=O)c1cccc2C(=O)N(C(=O)c12)c1ccc2[nH]c(=S)sc2c1 Show InChI InChI=1S/C15H7N3O4S2/c19-13-8-2-1-3-10(18(21)22)12(8)14(20)17(13)7-4-5-9-11(6-7)24-15(23)16-9/h1-6H,(H,16,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.10E+4	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 multidrug resistant HIV-1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant using fluorogenic peptide substrate incubated for 30 mins prior...				J Med Chem 57: 6468-78 (2014) Article DOI: 10.1021/jm5008352 BindingDB Entry DOI: 10.7270/Q2V126G7
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50058936 (CHEMBL3393116) Show SMILES [O-][N+](=O)c1cccc2C(=O)N(C(=O)c12)c1ccc2[nH]c(=S)sc2c1 Show InChI InChI=1S/C15H7N3O4S2/c19-13-8-2-1-3-10(18(21)22)12(8)14(20)17(13)7-4-5-9-11(6-7)24-15(23)16-9/h1-6H,(H,16,23)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.60E+4	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 wild-type HIV-1 protease using fluorogenic peptide substrate incubated for 30 mins prior to substrate addition measured after 10 mins b...				J Med Chem 57: 6468-78 (2014) Article DOI: 10.1021/jm5008352 BindingDB Entry DOI: 10.7270/Q2V126G7
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277189 ((R)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107789 ((R)-methyl 5-(6-methyl-4'-(trifluoromethyl)bipheny...) Show SMILES COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107786 ((R)-6-methyl-N-(2-(pyridin-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277330 ((S)-6-methyl-N-(2-((4-methylthiazol-2-yl)methylami...) Show SMILES Cc1csc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)n1 |r| Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-34-18(2)16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107813 ((S)-methyl 5-(6-methyl-4'-(trifluoromethyl)bipheny...) Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277332 ((S)-6-methyl-N-(2-((5-methylfuran-2-yl)methylamino...) Show SMILES Cc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)o1 |r| Show InChI InChI=1S/C30H27F3N2O2/c1-18-4-3-5-27(28(18)20-7-10-23(11-8-20)30(31,32)33)29(36)35-24-12-9-21-14-25(16-22(21)15-24)34-17-26-13-6-19(2)37-26/h3-13,15,25,34H,14,16-17H2,1-2H3,(H,35,36)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277330 ((S)-6-methyl-N-(2-((4-methylthiazol-2-yl)methylami...) Show SMILES Cc1csc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)n1 |r| Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-34-18(2)16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277297 ((S)-6-methyl-N-(2-(thiophen-2-ylmethylamino)-2,3-d...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2cccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2OS/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277258 ((S)-N-(2-(benzylamino)-2,3-dihydro-1H-inden-5-yl)-...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C31H27F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h2-15,17,27,35H,16,18-19H2,1H3,(H,36,37)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277297 ((S)-6-methyl-N-(2-(thiophen-2-ylmethylamino)-2,3-d...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2cccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2OS/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277190 ((S)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277332 ((S)-6-methyl-N-(2-((5-methylfuran-2-yl)methylamino...) Show SMILES Cc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)o1 |r| Show InChI InChI=1S/C30H27F3N2O2/c1-18-4-3-5-27(28(18)20-7-10-23(11-8-20)30(31,32)33)29(36)35-24-12-9-21-14-25(16-22(21)15-24)34-17-26-13-6-19(2)37-26/h3-13,15,25,34H,14,16-17H2,1-2H3,(H,35,36)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277298 ((S)-N-(2-(furan-2-ylmethylamino)-2,3-dihydro-1H-in...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccco2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2O2/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277258 ((S)-N-(2-(benzylamino)-2,3-dihydro-1H-inden-5-yl)-...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C31H27F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h2-15,17,27,35H,16,18-19H2,1H3,(H,36,37)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277293 (6-methyl-N-((2S)-2-(1-phenylethylamino)-2,3-dihydr...) Show SMILES CC(N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1)c1ccccc1 |r| Show InChI InChI=1S/C32H29F3N2O/c1-20-7-6-10-29(30(20)23-11-14-26(15-12-23)32(33,34)35)31(38)37-27-16-13-24-17-28(19-25(24)18-27)36-21(2)22-8-4-3-5-9-22/h3-16,18,21,28,36H,17,19H2,1-2H3,(H,37,38)/t21?,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277190 ((S)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277293 (6-methyl-N-((2S)-2-(1-phenylethylamino)-2,3-dihydr...) Show SMILES CC(N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1)c1ccccc1 |r| Show InChI InChI=1S/C32H29F3N2O/c1-20-7-6-10-29(30(20)23-11-14-26(15-12-23)32(33,34)35)31(38)37-27-16-13-24-17-28(19-25(24)18-27)36-21(2)22-8-4-3-5-9-22/h3-16,18,21,28,36H,17,19H2,1-2H3,(H,37,38)/t21?,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277294 (6-methyl-N-((2S)-2-(2,2,2-trifluoro-1-phenylethyla...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NC(c2ccccc2)C(F)(F)F)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C32H26F6N2O/c1-19-6-5-9-27(28(19)20-10-13-24(14-11-20)31(33,34)35)30(41)40-25-15-12-22-16-26(18-23(22)17-25)39-29(32(36,37)38)21-7-3-2-4-8-21/h2-15,17,26,29,39H,16,18H2,1H3,(H,40,41)/t26-,29?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50107787 ((S)-6-methyl-N-(2-(pyridin-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277294 (6-methyl-N-((2S)-2-(2,2,2-trifluoro-1-phenylethyla...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NC(c2ccccc2)C(F)(F)F)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C32H26F6N2O/c1-19-6-5-9-27(28(19)20-10-13-24(14-11-20)31(33,34)35)30(41)40-25-15-12-22-16-26(18-23(22)17-25)39-29(32(36,37)38)21-7-3-2-4-8-21/h2-15,17,26,29,39H,16,18H2,1H3,(H,40,41)/t26-,29?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					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	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00933 BindingDB Entry DOI: 10.7270/Q2PR80VN
					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	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00933 BindingDB Entry DOI: 10.7270/Q2PR80VN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277296 ((S)-6-methyl-N-(2-(phenylamino)-2,3-dihydro-1H-ind...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)Nc2ccccc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H25F3N2O/c1-19-6-5-9-27(28(19)20-10-13-23(14-11-20)30(31,32)33)29(36)35-25-15-12-21-16-26(18-22(21)17-25)34-24-7-3-2-4-8-24/h2-15,17,26,34H,16,18H2,1H3,(H,35,36)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277260 ((S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-ind...) Show SMILES COc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)cc1 |r| Show InChI InChI=1S/C32H29F3N2O2/c1-20-4-3-5-29(30(20)22-8-11-25(12-9-22)32(33,34)35)31(38)37-26-13-10-23-16-27(18-24(23)17-26)36-19-21-6-14-28(39-2)15-7-21/h3-15,17,27,36H,16,18-19H2,1-2H3,(H,37,38)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277151 (CHEMBL474281 | rac-6-methyl-N-(2-(pyridin-2-ylmeth...) Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277331 ((S)-6-methyl-N-(2-((4-methylthiazol-5-yl)methylami...) Show SMILES Cc1ncsc1CN[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-18(2)34-16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277260 ((S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-ind...) Show SMILES COc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)cc1 |r| Show InChI InChI=1S/C32H29F3N2O2/c1-20-4-3-5-29(30(20)22-8-11-25(12-9-22)32(33,34)35)31(38)37-26-13-10-23-16-27(18-24(23)17-26)36-19-21-6-14-28(39-2)15-7-21/h3-15,17,27,36H,16,18-19H2,1-2H3,(H,37,38)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50107787 ((S)-6-methyl-N-(2-(pyridin-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277296 ((S)-6-methyl-N-(2-(phenylamino)-2,3-dihydro-1H-ind...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)Nc2ccccc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H25F3N2O/c1-19-6-5-9-27(28(19)20-10-13-23(14-11-20)30(31,32)33)29(36)35-25-15-12-21-16-26(18-22(21)17-25)34-24-7-3-2-4-8-24/h2-15,17,26,34H,16,18H2,1H3,(H,35,36)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50582040 (CHEMBL5083660) Show SMILES CN(C)CCN1CCC(CC1)n1nnc(C)c1-c1cccc(Oc2cc(C)cc(C)c2)n1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00933 BindingDB Entry DOI: 10.7270/Q2PR80VN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277190 ((S)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277297 ((S)-6-methyl-N-(2-(thiophen-2-ylmethylamino)-2,3-d...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2cccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2OS/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277298 ((S)-N-(2-(furan-2-ylmethylamino)-2,3-dihydro-1H-in...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccco2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2O2/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50073630 (2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...) Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277331 ((S)-6-methyl-N-(2-((4-methylthiazol-5-yl)methylami...) Show SMILES Cc1ncsc1CN[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-18(2)34-16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277293 (6-methyl-N-((2S)-2-(1-phenylethylamino)-2,3-dihydr...) Show SMILES CC(N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1)c1ccccc1 |r| Show InChI InChI=1S/C32H29F3N2O/c1-20-7-6-10-29(30(20)23-11-14-26(15-12-23)32(33,34)35)31(38)37-27-16-13-24-17-28(19-25(24)18-27)36-21(2)22-8-4-3-5-9-22/h3-16,18,21,28,36H,17,19H2,1-2H3,(H,37,38)/t21?,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277259 ((S)-6-methyl-N-(2-(pyridin-4-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccncc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-3-2-4-27(28(19)21-5-8-24(9-6-21)30(31,32)33)29(37)36-25-10-7-22-15-26(17-23(22)16-25)35-18-20-11-13-34-14-12-20/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Death-associated protein kinase 1 (Homo sapiens (Human))	BDBM104065 (HS38) Show SMILES CC(Sc1nc2n(ncc2c(=O)[nH]1)-c1cccc(Cl)c1)C(N)=O Show InChI InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Medical Center					Assay Description HS38 was evaluated using a P-33 ATP filter-binding assay by the International Centre for Kinase Profiling (University of Dundee) against 124 purified...				ACS Chem Biol 8: 2715-23 (2013) Article DOI: 10.1021/cb400407c BindingDB Entry DOI: 10.7270/Q24B2ZXR
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-3 (Homo sapiens (Human))	BDBM104065 (HS38) Show SMILES CC(Sc1nc2n(ncc2c(=O)[nH]1)-c1cccc(Cl)c1)C(N)=O Show InChI InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Medical Center					Assay Description HS38 was evaluated using a P-33 ATP filter-binding assay by the International Centre for Kinase Profiling (University of Dundee) against 124 purified...				ACS Chem Biol 8: 2715-23 (2013) Article DOI: 10.1021/cb400407c BindingDB Entry DOI: 10.7270/Q24B2ZXR
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277295 ((S)-6-methyl-N-(2-(quinolin-3-ylmethylamino)-2,3-d...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2cnc3ccccc3c2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C34H28F3N3O/c1-21-5-4-7-30(32(21)23-9-12-27(13-10-23)34(35,36)37)33(41)40-28-14-11-24-16-29(18-26(24)17-28)38-19-22-15-25-6-2-3-8-31(25)39-20-22/h2-15,17,20,29,38H,16,18-19H2,1H3,(H,40,41)/t29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50277259 ((S)-6-methyl-N-(2-(pyridin-4-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccncc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-3-2-4-27(28(19)21-5-8-24(9-6-21)30(31,32)33)29(37)36-25-10-7-22-15-26(17-23(22)16-25)35-18-20-11-13-34-14-12-20/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair

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