Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'roscilli' and Initial = 'g'   

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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316229 (2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1 Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to human ER beta				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to human ER alpha				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316242 (2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1 Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(H2,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50316226 ((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP2 by trichloroacetic acid precipitation assay				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316237 (2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1 Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316230 (2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1 Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316225 ((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316228 (2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carbox...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCCN1 Show InChI InChI=1S/C18H18N4O/c19-18(23)15-4-1-3-13-11-22(21-17(13)15)14-8-6-12(7-9-14)16-5-2-10-20-16/h1,3-4,6-9,11,16,20H,2,5,10H2,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316225 ((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316226 ((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r| Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316244 (2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-...) Show SMILES CN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316234 (2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-c...) Show SMILES CNC(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-11(19-2)12-6-8-14(9-7-12)21-10-13-4-3-5-15(17(18)22)16(13)20-21/h3-11,19H,1-2H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306210 (2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...) Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316238 (2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-car...) Show SMILES CCNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O/c1-2-19-10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)20-21/h3-9,11,19H,2,10H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316243 (2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCC2)cc1 Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-3-4-15-13-23(21-18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9,13H,1-2,10-12H2,(H2,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466629 (CHEMBL4280766) Show SMILES [H][C@]1(O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@]([H])(O[C@@H]3[C@@H](CO)O[C@H](O[C@@H](CO)C(O[C@H](O)CO)C(O)=O)[C@H](NC(C)=O)[C@H]3O)OC2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |r| Show InChI InChI=1S/C28H46N2O26S/c1-7(35)29-13-16(39)15(38)9(3-31)49-27(13)54-21-18(41)22(56-57(46,47)48)28(55-23(21)25(44)45)53-19-10(4-32)50-26(14(17(19)40)30-8(2)36)51-11(5-33)20(24(42)43)52-12(37)6-34/h9-23,26-28,31-34,37-41H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,42,43)(H,44,45)(H,46,47,48)/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20?,21+,22-,23?,26-,27-,28-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316231 (2-(3-((methylamino)methyl)phenyl)-2H-indazole-7-ca...) Show SMILES CNCc1cccc(c1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O/c1-18-9-11-4-2-6-13(8-11)20-10-12-5-3-7-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316239 (2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methy...) Show SMILES CN(C)CCN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C20H25N5O/c1-23(2)11-12-24(3)13-15-7-9-17(10-8-15)25-14-16-5-4-6-18(20(21)26)19(16)22-25/h4-10,14H,11-13H2,1-3H3,(H2,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316235 (2-(4-((isopropylamino)methyl)phenyl)-2H-indazole-7...) Show SMILES CC(C)NCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C18H20N4O/c1-12(2)20-10-13-6-8-15(9-7-13)22-11-14-4-3-5-16(18(19)23)17(14)21-22/h3-9,11-12,20H,10H2,1-2H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316227 (2-(4-(piperidin-4-yl)phenyl)-2H-indazole-7-carboxa...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCNCC1 Show InChI InChI=1S/C19H20N4O/c20-19(24)17-3-1-2-15-12-23(22-18(15)17)16-6-4-13(5-7-16)14-8-10-21-11-9-14/h1-7,12,14,21H,8-11H2,(H2,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194081 (9a-benzyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3...) Show SMILES CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:1| Show InChI InChI=1S/C21H20O2/c1-14-19(23)9-10-21(12-15-5-3-2-4-6-15)13-16-11-17(22)7-8-18(16)20(14)21/h2-8,11,22H,9-10,12-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia 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
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316249 (2-(3-Chlorophenyl)-2H-indazole-7-carboxamide | CHE...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1cccc(Cl)c1 Show InChI InChI=1S/C14H10ClN3O/c15-10-4-2-5-11(7-10)18-8-9-3-1-6-12(14(16)19)13(9)17-18/h1-8H,(H2,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD 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
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316236 (2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCC(F)F)cc1 Show InChI InChI=1S/C17H16F2N4O/c18-15(19)9-21-8-11-4-6-13(7-5-11)23-10-12-2-1-3-14(17(20)24)16(12)22-23/h1-7,10,15,21H,8-9H2,(H2,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD 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
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316233 (2-(4-(2-(methylamino)propan-2-yl)phenyl)-2H-indazo...) Show SMILES CNC(C)(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C18H20N4O/c1-18(2,20-3)13-7-9-14(10-8-13)22-11-12-5-4-6-15(17(19)23)16(12)21-22/h4-11,20H,1-3H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316241 (2-[4-(Morpholin-4-ylmethyl)phenyl]-2H-indazole-7-c...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C19H20N4O2/c20-19(24)17-3-1-2-15-13-23(21-18(15)17)16-6-4-14(5-7-16)12-22-8-10-25-11-9-22/h1-7,13H,8-12H2,(H2,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194087 (1-{2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrah...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccccc3)Cc2c1)c1ccc(OCCN2CCCCC2)cc1 |t:5| Show InChI InChI=1S/C33H35NO3/c35-27-11-14-29-26(21-27)23-33(22-24-7-3-1-4-8-24)16-15-30(36)31(32(29)33)25-9-12-28(13-10-25)37-20-19-34-17-5-2-6-18-34/h1,3-4,7-14,21,35H,2,5-6,15-20,22-23H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194080 (9a-(4-chlorobenzyl)-7-hydroxy-4-methyl-1,2,9,9a-te...) Show SMILES CC1=C2c3ccc(O)cc3CC2(Cc2ccc(Cl)cc2)CCC1=O |c:1| Show InChI InChI=1S/C21H19ClO2/c1-13-19(24)8-9-21(11-14-2-4-16(22)5-3-14)12-15-10-17(23)6-7-18(15)20(13)21/h2-7,10,23H,8-9,11-12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306166 (2-phenyl-2H-indazole-7-carboxamide | CHEMBL594298) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccccc1 Show InChI InChI=1S/C14H11N3O/c15-14(18)12-8-4-5-10-9-17(16-13(10)12)11-6-2-1-3-7-11/h1-9H,(H2,15,18)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316248 (2-(4-Chlorophenyl)-2H-indazole-7-carboxamide | CHE...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C14H10ClN3O/c15-10-4-6-11(7-5-10)18-8-9-2-1-3-12(14(16)19)13(9)17-18/h1-8H,(H2,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194088 (9a-benzyl-4-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H...) Show SMILES CCCCC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:4| Show InChI InChI=1S/C24H26O2/c1-2-3-9-21-22(26)12-13-24(15-17-7-5-4-6-8-17)16-18-14-19(25)10-11-20(18)23(21)24/h4-8,10-11,14,25H,2-3,9,12-13,15-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194091 (4-{2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrah...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccccc3)Cc2c1)c1ccc(OCCN2CCOCC2)cc1 |t:5| Show InChI InChI=1S/C32H33NO4/c34-26-8-11-28-25(20-26)22-32(21-23-4-2-1-3-5-23)13-12-29(35)30(31(28)32)24-6-9-27(10-7-24)37-19-16-33-14-17-36-18-15-33/h1-11,20,34H,12-19,21-22H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194084 (9a-benzyl-7-hydroxy-4-(4-hydroxyphenyl)-1,2,9,9a-t...) Show SMILES Oc1ccc(cc1)C1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:8| Show InChI InChI=1S/C26H22O3/c27-20-8-6-18(7-9-20)24-23(29)12-13-26(15-17-4-2-1-3-5-17)16-19-14-21(28)10-11-22(19)25(24)26/h1-11,14,27-28H,12-13,15-16H2	PDB UniProtKB/SwissProt antibodypedia 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
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194075 (9a-(4-chlorobenzyl)-7-hydroxy-4-[4-(2-piperidin-1-...) Show SMILES Oc1ccc2C3=C(C(=O)CCC3(Cc3ccc(Cl)cc3)Cc2c1)c1ccc(OCCN2CCCCC2)cc1 |t:5| Show InChI InChI=1S/C33H34ClNO3/c34-26-8-4-23(5-9-26)21-33-15-14-30(37)31(32(33)29-13-10-27(36)20-25(29)22-33)24-6-11-28(12-7-24)38-19-18-35-16-2-1-3-17-35/h4-13,20,36H,1-3,14-19,21-22H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316240 (2-{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}-2H-in...) Show SMILES CN1CCN(Cc2ccc(cc2)-n2cc3cccc(C(N)=O)c3n2)CC1 Show InChI InChI=1S/C20H23N5O/c1-23-9-11-24(12-10-23)13-15-5-7-17(8-6-15)25-14-16-3-2-4-18(20(21)26)19(16)22-25/h2-8,14H,9-13H2,1H3,(H2,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194076 (2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrahydr...) Show SMILES CN(C)CCOc1ccc(cc1)C1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:13| Show InChI InChI=1S/C30H31NO3/c1-31(2)16-17-34-25-11-8-22(9-12-25)28-27(33)14-15-30(19-21-6-4-3-5-7-21)20-23-18-24(32)10-13-26(23)29(28)30/h3-13,18,32H,14-17,19-20H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316246 (2-phenylpyrazolo-[1,5-a]pyridine-7-carboxamide | C...) Show SMILES NC(=O)c1cccc2cc(nn12)C1CCCCC1 Show InChI InChI=1S/C14H17N3O/c15-14(18)13-8-4-7-11-9-12(16-17(11)13)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H2,15,18)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316247 (2-phenyl-2H-benzo[d][1,2,3]triazole-4-carboxamide ...) Show SMILES NC(=O)c1cccc2nn(nc12)-c1ccccc1 Show InChI InChI=1S/C13H10N4O/c14-13(18)10-7-4-8-11-12(10)16-17(15-11)9-5-2-1-3-6-9/h1-8H,(H2,14,18)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466636 (CHEMBL4286441) Show SMILES OC(=O)CNC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=S)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C35H26F2N6O8S/c36-21-13-19(33-40-25-9-17(1-7-27(25)50-33)11-29(44)38-15-31(46)47)3-5-23(21)42-35(52)43-24-6-4-20(14-22(24)37)34-41-26-10-18(2-8-28(26)51-34)12-30(45)39-16-32(48)49/h1-10,13-14H,11-12,15-16H2,(H,38,44)(H,39,45)(H,46,47)(H,48,49)(H2,42,43,52)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194077 (9a-(4-fluorobenzyl)-6-methyl-8,9,9a,10-tetrahydroi...) Show SMILES CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc(F)cc2)CCC1=O |c:1| Show InChI InChI=1S/C22H19FN2O/c1-13-20(26)8-9-22(10-14-2-4-15(23)5-3-14)11-17-16(21(13)22)6-7-19-18(17)12-24-25-19/h2-7,12H,8-11H2,1H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia 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
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50194084 (9a-benzyl-7-hydroxy-4-(4-hydroxyphenyl)-1,2,9,9a-t...) Show SMILES Oc1ccc(cc1)C1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:8| Show InChI InChI=1S/C26H22O3/c27-20-8-6-18(7-9-20)24-23(29)12-13-26(15-17-4-2-1-3-5-17)16-19-14-21(28)10-11-22(19)25(24)26/h1-11,14,27-28H,12-13,15-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to human ER beta				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316250 (2-(2-Chlorophenyl)-2H-indazole-7-carboxamide | CHE...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccccc1Cl Show InChI InChI=1S/C14H10ClN3O/c15-11-6-1-2-7-12(11)18-8-9-4-3-5-10(14(16)19)13(9)17-18/h1-8H,(H2,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194082 (9a-benzyl-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-8...) Show SMILES O=C1CCC2(Cc3ccccc3)Cc3c(ccc4n[nH]cc34)C2=C1c1ccc(OCCN2CCCCC2)cc1 |c:26| Show InChI InChI=1S/C34H35N3O2/c38-31-15-16-34(21-24-7-3-1-4-8-24)22-28-27(13-14-30-29(28)23-35-36-30)33(34)32(31)25-9-11-26(12-10-25)39-20-19-37-17-5-2-6-18-37/h1,3-4,7-14,23H,2,5-6,15-22H2,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50316251 (2-Benzyl-2H-indazole-7-carboxamide | CHEMBL1094951) Show SMILES NC(=O)c1cccc2cn(Cc3ccccc3)nc12 Show InChI InChI=1S/C15H13N3O/c16-15(19)13-8-4-7-12-10-18(17-14(12)13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Labs Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 by SPA				J Med Chem 52: 7170-85 (2009) Article DOI: 10.1021/jm901188v BindingDB Entry DOI: 10.7270/Q2DN457M
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50194082 (9a-benzyl-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-8...) Show SMILES O=C1CCC2(Cc3ccccc3)Cc3c(ccc4n[nH]cc34)C2=C1c1ccc(OCCN2CCCCC2)cc1 |c:26| Show InChI InChI=1S/C34H35N3O2/c38-31-15-16-34(21-24-7-3-1-4-8-24)22-28-27(13-14-30-29(28)23-35-36-30)33(34)32(31)25-9-11-26(12-10-25)39-20-19-37-17-5-2-6-18-37/h1,3-4,7-14,23H,2,5-6,15-22H2,(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to human ER beta				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194085 (9a-(2-fluorobenzyl)-6-methyl-8,9,9a,10-tetrahydroi...) Show SMILES CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2F)CCC1=O |c:1| Show InChI InChI=1S/C22H19FN2O/c1-13-20(26)8-9-22(10-14-4-2-3-5-18(14)23)11-16-15(21(13)22)6-7-19-17(16)12-24-25-19/h2-7,12H,8-11H2,1H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50194089 (9a-benzyl-6-methyl-8,9,9a,10-tetrahydroindeno[2,1-...) Show SMILES CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CCC1=O |c:1| Show InChI InChI=1S/C22H20N2O/c1-14-20(25)9-10-22(11-15-5-3-2-4-6-15)12-17-16(21(14)22)7-8-19-18(17)13-23-24-19/h2-8,13H,9-12H2,1H3,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Rome) Curated by ChEMBL					Assay Description Binding affinity to ERalpha L384M/M421G mutant				J Med Chem 49: 5404-7 (2006) Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50506597 (CHEMBL4576477) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3ccccc3[nH]2)cc1 Show InChI InChI=1S/C28H22BrFN4O2/c1-36-26-13-9-19(14-21(26)29)28(35)32-20-10-6-17(7-11-20)16-31-23-12-8-18(15-22(23)30)27-33-24-4-2-3-5-25(24)34-27/h2-15,31H,16H2,1H3,(H,32,35)(H,33,34)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry				J Med Chem 61: 6918-6936 (2018) Article DOI: 10.1021/acs.jmedchem.8b00908 BindingDB Entry DOI: 10.7270/Q2MS3X1W
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466651 (CHEMBL4283251) Show SMILES OC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C31H20F2N4O7/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)43-29)3-5-21(19)36-31(42)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)44-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,42)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair

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