Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50048026   

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
Complement factor D (Homo sapiens (Human))	BDBM50201564 (CHEMBL3890777) Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r| Show InChI InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal 6His-tagged complement factor D (26 to 253 residues) expressed in Sf9 insect cells preincubated for 1 hr f...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201568 (CHEMBL3951127) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1ncc2ccccc12 |r| Show InChI InChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201564 (CHEMBL3890777) Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r| Show InChI InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201565 (CHEMBL3941259) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cccnc12 |r| Show InChI InChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD 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
University of Michigan Curated by ChEMBL					Assay Description Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201565 (CHEMBL3941259) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cccnc12 |r| Show InChI InChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201569 (CHEMBL3924715) Show SMILES Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn2ncc3ccccc23)n1 |r| Show InChI InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201566 (CHEMBL2220483) Show SMILES NC(=N)c1cc2ccc(OC(=O)c3cccs3)cc2s1 Show InChI InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to complement factor D (unknown origin)				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201564 (CHEMBL3890777) Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r| Show InChI InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	205	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human serum factor D-mediated complement activation in rabbit erythrocytes assessed as reduction in rabbit erythrocyte hemolysis preinc...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201569 (CHEMBL3924715) Show SMILES Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn2ncc3ccccc23)n1 |r| Show InChI InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201570 (CHEMBL346059 | US11584714, Compound 26#) Show SMILES O=c1[nH]c2ccccc2c(=O)o1 Show InChI InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to complement factor D (unknown origin)				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201567 (CHEMBL3901198) Show SMILES CCCc1c(cnn1-c1ccccn1)-c1csc(n1)-c1cc(sc1SC)C(N)=N Show InChI InChI=1S/C20H20N6S3/c1-3-6-15-13(10-24-26(15)17-7-4-5-8-23-17)14-11-28-19(25-14)12-9-16(18(21)22)29-20(12)27-2/h4-5,7-11H,3,6H2,1-2H3,(H3,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to complement factor D (unknown origin)				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201568 (CHEMBL3951127) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1ncc2ccccc12 |r| Show InChI InChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive inhibition of human complement factor D preincubated for 1 hr followed by addition of Z-Lys-thiobenzyl ester as substrate measured over 5...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201568 (CHEMBL3951127) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1ncc2ccccc12 |r| Show InChI InChI=1S/C20H18BrN5O2/c21-17-6-3-7-18(23-17)24-20(28)16-9-13-8-15(13)26(16)19(27)11-25-14-5-2-1-4-12(14)10-22-25/h1-7,10,13,15-16H,8-9,11H2,(H,23,24,28)/t13-,15-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to recombinant human C-terminal 6His-tagged/biotinylated complement factor D (26 to 253 residues) expressed in Sf9 insect cells by b...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201564 (CHEMBL3890777) Show SMILES NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 |r| Show InChI InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to recombinant human C-terminal 6His-tagged/biotinylated complement factor D (26 to 253 residues) expressed in Sf9 insect cells by b...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Complement factor D (Homo sapiens (Human))	BDBM50201565 (CHEMBL3941259) Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cccnc12 |r| Show InChI InChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to recombinant human C-terminal 6His-tagged/biotinylated complement factor D (26 to 253 residues) expressed in Sf9 insect cells by b...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair
Complement factor D (Homo sapiens (Human))	BDBM50201569 (CHEMBL3924715) Show SMILES Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn2ncc3ccccc23)n1 |r| Show InChI InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.21E+3	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to recombinant human C-terminal 6His-tagged/biotinylated complement factor D (26 to 253 residues) expressed in Sf9 insect cells by b...				ACS Med Chem Lett 7: 1092-1096 (2016) Article DOI: 10.1021/acsmedchemlett.6b00299 BindingDB Entry DOI: 10.7270/Q26T0PM3
					More data for this Ligand-Target Pair				3D Structure (crystal)