Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50044270   

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
Integrase (Human immunodeficiency virus 1)	BDBM50011004 (CHEMBL3259893) Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50011005 (CHEMBL3259894) Show SMILES CC(C)O[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H19BrClNO3/c1-11(2)27-20(21(25)26)18-12(3)24-17-9-6-14(22)10-16(17)19(18)13-4-7-15(23)8-5-13/h4-11,20H,1-3H3,(H,25,26)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011006 (CHEMBL3259895) Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50011007 (CHEMBL3259896) Show SMILES Cc1nc2ccc(F)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C22H21ClFNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-11-15(24)9-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011012 (CHEMBL3259901) Show SMILES Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(O)=O)c(C)nc2c1 |r| Show InChI InChI=1S/C23H24ClNO3/c1-13-6-11-17-18(12-13)25-14(2)19(21(22(26)27)28-23(3,4)5)20(17)15-7-9-16(24)10-8-15/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011009 (CHEMBL3259898) Show SMILES Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50011010 (CHEMBL3259899) Show SMILES Cc1nc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C22H21ClFNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-10-9-15(24)11-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011011 (CHEMBL3259900) Show SMILES Cc1nc2cc(Cl)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C22H21Cl2NO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-10-9-15(24)11-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011008 (CHEMBL3259897) Show SMILES Cc1ccc2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c3ccc(Cl)cc3)c2c1 |r| Show InChI InChI=1S/C23H24ClNO3/c1-13-6-11-18-17(12-13)20(15-7-9-16(24)10-8-15)19(14(2)25-18)21(22(26)27)28-23(3,4)5/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Binding affinity to HIV1 integrase by displacement assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair