Compile Data Set for Download or QSAR

Found 456 hits with Last Name = 'arora' and Initial = 's'   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50560609 (CHEMBL4749763) Show SMILES O=c1cc(OCCCn2cc(Cn3nnc4ccccc34)nn2)c2ccccc2o1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed type inhibition of electric eel AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by reciprocal Linew...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127477 BindingDB Entry DOI: 10.7270/Q2W099MW
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50190362 (1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50190374 (1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Pyruvate kinase PKM (Homo sapiens (Human))	BDBM50140257 (5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one | 5...) Show SMILES COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase PKM (Homo sapiens (Human))	BDBM50187668 (3-Hydroxyflavone | 3-Hydroxyflavone (12) | 3-hydro...) Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase PKM (Homo sapiens (Human))	BDBM26664 (7-Hydroxy-flavone, 5a | 7-Hydroxyflavone, 11 | 7-h...) Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase PKM (Homo sapiens (Human))	BDBM50081950 (6-Hydroxy-2-phenyl-chromen-4-one | 6-Hydroxyflavon...) Show SMILES Oc1ccc2oc(cc(=O)c2c1)-c1ccccc1 Show InChI InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Pyruvate kinase PKM (Homo sapiens (Human))	BDBM50049385 (5-Hydroxy-2-phenyl-chromen-4-one | 5-Hydroxyflavon...) Show SMILES Oc1cccc2oc(cc(=O)c12)-c1ccccc1 Show InChI InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50190374 (1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50190374 (1-{3-[3-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2cccc(c2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-9-6-8-15(12-16)20-23-22-19(14-24(4)5)25(20)17-10-7-11-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50190362 (1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50190362 (1-{3-[4-(tert-butyl) phenyl]-5-N,N-dimethylaminome...) Show SMILES CN(C)Cc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1 Show InChI InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-23-22-19(14-24(4)5)25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50480861 (CHEMBL583925) Show SMILES NCCNC(=O)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C51H53N15O/c52-26-27-54-51(67)50(32-41-24-14-5-15-25-41)66-36-46(58-62-66)49(31-40-22-12-4-13-23-40)65-35-45(57-61-65)48(30-39-20-10-3-11-21-39)64-34-44(56-60-64)47(29-38-18-8-2-9-19-38)63-33-43(55-59-63)42(53)28-37-16-6-1-7-17-37/h1-25,33-36,42,47-50H,26-32,52-53H2,(H,54,67)/t42-,47-,48-,49-,50-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
New York University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET-based assay				Bioorg Med Chem Lett 19: 6023-6 (2009) Article DOI: 10.1016/j.bmcl.2009.09.049 BindingDB Entry DOI: 10.7270/Q2BZ68V5
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50480867 (CHEMBL583710) Show SMILES C[C@H](c1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C48H47N13/c1-35(40-25-15-6-16-26-40)58-32-43(51-54-58)46(28-37-19-9-3-10-20-37)60-34-45(53-56-60)48(30-39-23-13-5-14-24-39)61-33-44(52-57-61)47(29-38-21-11-4-12-22-38)59-31-42(50-55-59)41(49)27-36-17-7-2-8-18-36/h2-26,31-35,41,46-48H,27-30,49H2,1H3/t35-,41+,46+,47+,48+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
New York University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET-based assay				Bioorg Med Chem Lett 19: 6023-6 (2009) Article DOI: 10.1016/j.bmcl.2009.09.049 BindingDB Entry DOI: 10.7270/Q2BZ68V5
					More data for this Ligand-Target Pair
Pyruvate kinase (Leishmania mexicana)	BDBM50179360 (CHEMBL3040216) Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.16E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00981 BindingDB Entry DOI: 10.7270/Q2M330SP
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50480864 (CHEMBL583926) Show SMILES CNC(=O)[C@H](C(C)C)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](C)N |r| Show InChI InChI=1S/C30H37N11O/c1-20(2)29(30(42)32-4)41-19-26(35-38-41)28(16-23-13-9-6-10-14-23)40-18-25(34-37-40)27(15-22-11-7-5-8-12-22)39-17-24(21(3)31)33-36-39/h5-14,17-21,27-29H,15-16,31H2,1-4H3,(H,32,42)/t21-,27-,28-,29-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
New York University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET-based assay				Bioorg Med Chem Lett 19: 6023-6 (2009) Article DOI: 10.1016/j.bmcl.2009.09.049 BindingDB Entry DOI: 10.7270/Q2BZ68V5
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50480862 (CHEMBL573582) Show SMILES CNC(=O)[C@H](C(C)C)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@@H](N)C(C)C |r| Show InChI InChI=1S/C32H41N11O/c1-21(2)30(33)27-20-42(39-37-27)28(16-23-12-8-6-9-13-23)25-18-41(38-35-25)29(17-24-14-10-7-11-15-24)26-19-43(40-36-26)31(22(3)4)32(44)34-5/h6-15,18-22,28-31H,16-17,33H2,1-5H3,(H,34,44)/t28-,29-,30-,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
New York University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by FRET-based assay				Bioorg Med Chem Lett 19: 6023-6 (2009) Article DOI: 10.1016/j.bmcl.2009.09.049 BindingDB Entry DOI: 10.7270/Q2BZ68V5
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541911 (CHEMBL4639983) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccnc12 |r,wU:4.7,1.0,wD:15.18,(20.04,-23.33,;19.28,-24.67,;18.51,-26.01,;19.28,-27.33,;20.82,-27.34,;21.58,-26,;20.82,-24.66,;21.59,-28.66,;21.19,-30.15,;22.68,-30.55,;23.07,-29.06,;23.44,-31.88,;22.68,-33.22,;21.35,-33.98,;22.68,-34.76,;18.5,-23.34,;19.27,-22,;16.97,-23.35,;15.94,-22.2,;16.27,-20.69,;14.53,-22.83,;13.21,-22.05,;13.21,-20.51,;11.87,-22.82,;10.54,-22.04,;9.2,-22.81,;9.2,-24.35,;10.53,-25.12,;10.53,-26.66,;7.87,-25.11,;6.54,-24.35,;5.21,-25.12,;6.54,-22.81,;7.87,-22.03,;7.87,-20.49,;14.7,-24.35,;13.67,-25.49,;14.14,-26.95,;15.64,-27.27,;16.67,-26.13,;16.2,-24.68,)| Show InChI InChI=1S/C31H41N5O3S/c1-18-14-27(40-4)26(30(37)34-18)15-33-31(38)28-20(3)36(29-25(28)6-5-13-32-29)19(2)21-7-9-22(10-8-21)35-16-24(17-35)39-23-11-12-23/h5-6,13-14,19,21-24H,7-12,15-17H2,1-4H3,(H,33,38)(H,34,37)/t19-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0570	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541907 (CHEMBL4640994) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:13.15,(41.43,-46.36,;40.68,-47.69,;39.9,-49.03,;40.67,-50.36,;42.21,-50.36,;42.98,-49.02,;42.21,-47.68,;42.98,-51.69,;42.58,-53.18,;44.07,-53.57,;44.47,-52.08,;44.84,-54.91,;44.07,-56.24,;39.9,-46.37,;40.66,-45.03,;38.36,-46.38,;37.33,-45.23,;37.66,-43.72,;35.92,-45.85,;34.59,-45.08,;34.6,-43.54,;33.26,-45.84,;31.92,-45.07,;30.59,-45.84,;30.59,-47.38,;31.92,-48.15,;31.92,-49.69,;29.25,-48.14,;27.92,-47.38,;26.59,-48.15,;27.92,-45.84,;29.25,-45.06,;29.25,-43.52,;36.09,-47.38,;35.06,-48.51,;35.52,-49.98,;37.03,-50.29,;38.06,-49.15,;37.59,-47.7,)| Show InChI InChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0590	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541915 (CHEMBL4638754) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(F)cnc12 |r,wU:4.7,1.0,wD:15.18,(19.9,-39.41,;19.14,-40.75,;18.37,-42.08,;19.14,-43.41,;20.68,-43.41,;21.45,-42.07,;20.68,-40.73,;21.45,-44.74,;21.05,-46.23,;22.54,-46.62,;22.93,-45.14,;23.3,-47.96,;22.54,-49.29,;21.21,-50.06,;22.54,-50.83,;18.36,-39.42,;19.13,-38.08,;16.83,-39.42,;15.8,-38.27,;16.13,-36.77,;14.39,-38.9,;13.07,-38.13,;13.07,-36.59,;11.73,-38.9,;10.4,-38.12,;9.06,-38.89,;9.06,-40.43,;10.39,-41.2,;10.39,-42.74,;7.73,-41.19,;6.4,-40.43,;5.07,-41.2,;6.4,-38.89,;7.73,-38.11,;7.73,-36.57,;14.56,-40.43,;13.53,-41.57,;14,-43.03,;12.97,-44.16,;15.5,-43.35,;16.53,-42.21,;16.06,-40.75,)| Show InChI InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541912 (CHEMBL4637572) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cccc(F)c12 |r,wU:4.7,1.0,wD:15.18,(42.35,-24.8,;41.6,-26.14,;40.82,-27.47,;41.6,-28.8,;43.14,-28.8,;43.9,-27.47,;43.13,-26.13,;43.9,-30.13,;43.51,-31.62,;45,-32.02,;45.39,-30.53,;45.76,-33.35,;45,-34.69,;43.67,-35.45,;45,-36.23,;40.82,-24.81,;41.59,-23.47,;39.29,-24.81,;38.26,-23.66,;38.59,-22.16,;36.85,-24.3,;35.52,-23.52,;35.53,-21.98,;34.19,-24.29,;32.85,-23.51,;31.52,-24.28,;31.52,-25.82,;32.85,-26.59,;32.85,-28.13,;30.19,-26.58,;28.86,-25.82,;27.52,-26.59,;28.86,-24.28,;30.19,-23.5,;30.19,-21.96,;37.02,-25.82,;35.99,-26.96,;36.45,-28.42,;37.96,-28.74,;38.98,-27.6,;39.74,-28.93,;38.52,-26.15,)| Show InChI InChI=1S/C32H41FN4O3S/c1-18-14-28(41-4)26(31(38)35-18)15-34-32(39)29-20(3)37(30-25(29)6-5-7-27(30)33)19(2)21-8-10-22(11-9-21)36-16-24(17-36)40-23-12-13-23/h5-7,14,19,21-24H,8-13,15-17H2,1-4H3,(H,34,39)(H,35,38)/t19-,21-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0630	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541902 (CHEMBL4635809 | US11459315, Example 11) Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(C)O)CC2)c2ccccc12 |r| Show InChI InChI=1S/C29H40N4O3S/c1-18-15-25(37-6)23(27(34)31-18)16-30-28(35)26-20(3)33(24-10-8-7-9-22(24)26)19(2)21-11-13-32(14-12-21)17-29(4,5)36/h7-10,15,19,21,36H,11-14,16-17H2,1-6H3,(H,30,35)(H,31,34)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0670	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541910 (CHEMBL4635863) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:15.18,(67.36,-7.96,;66.6,-9.3,;65.83,-10.63,;66.6,-11.96,;68.14,-11.96,;68.9,-10.62,;68.14,-9.28,;68.91,-13.29,;68.51,-14.78,;70,-15.17,;70.39,-13.68,;70.76,-16.51,;70,-17.84,;68.67,-18.61,;70,-19.38,;65.82,-7.96,;66.59,-6.63,;64.29,-7.97,;63.26,-6.82,;63.59,-5.31,;61.85,-7.45,;60.53,-6.68,;60.53,-5.14,;59.19,-7.45,;57.86,-6.67,;56.52,-7.44,;56.52,-8.98,;57.85,-9.75,;57.85,-11.29,;55.19,-9.74,;53.86,-8.98,;52.52,-9.75,;53.86,-7.44,;55.19,-6.66,;55.19,-5.12,;62.02,-8.98,;60.99,-10.11,;61.45,-11.58,;62.96,-11.89,;63.99,-10.76,;63.52,-9.3,)| Show InChI InChI=1S/C32H42N4O3S/c1-19-15-29(40-4)27(31(37)34-19)16-33-32(38)30-21(3)36(28-8-6-5-7-26(28)30)20(2)22-9-11-23(12-10-22)35-17-25(18-35)39-24-13-14-24/h5-8,15,20,22-25H,9-14,16-18H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0720	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541914 (CHEMBL4635102) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(Cl)cnc12 |r,wU:4.7,1.0,wD:15.18,(83.23,-24.16,;82.48,-25.5,;81.7,-26.84,;82.48,-28.16,;84.02,-28.16,;84.78,-26.83,;84.01,-25.49,;84.78,-29.49,;84.39,-30.98,;85.88,-31.38,;86.27,-29.89,;86.64,-32.71,;85.88,-34.05,;84.54,-34.81,;85.88,-35.59,;81.7,-24.17,;82.47,-22.83,;80.17,-24.18,;79.14,-23.03,;79.47,-21.52,;77.73,-23.66,;76.4,-22.88,;76.41,-21.34,;75.07,-23.65,;73.73,-22.87,;72.4,-23.64,;72.4,-25.18,;73.73,-25.95,;73.73,-27.49,;71.07,-25.94,;69.74,-25.18,;68.4,-25.95,;69.74,-23.64,;71.07,-22.86,;71.07,-21.32,;77.9,-25.18,;76.87,-26.32,;77.33,-27.78,;76.31,-28.92,;78.84,-28.1,;79.87,-26.96,;79.4,-25.51,)| Show InChI InChI=1S/C31H40ClN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0920	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541913 (CHEMBL4633923) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cncnc12 |r,wU:4.7,1.0,wD:15.18,(62.3,-23.46,;61.54,-24.8,;60.77,-26.14,;61.54,-27.47,;63.08,-27.47,;63.85,-26.13,;63.08,-24.79,;63.85,-28.8,;63.45,-30.28,;64.94,-30.68,;65.34,-29.19,;65.71,-32.01,;64.94,-33.35,;63.61,-34.12,;64.94,-34.89,;60.77,-23.47,;61.53,-22.13,;59.23,-23.48,;58.2,-22.33,;58.53,-20.82,;56.79,-22.96,;55.47,-22.18,;55.47,-20.64,;54.13,-22.95,;52.8,-22.18,;51.46,-22.95,;51.46,-24.49,;52.8,-25.25,;52.79,-26.79,;50.13,-25.24,;48.8,-24.49,;47.47,-25.25,;48.8,-22.95,;50.13,-22.16,;50.13,-20.62,;56.96,-24.49,;55.93,-25.62,;56.4,-27.08,;57.9,-27.4,;58.93,-26.26,;58.46,-24.81,)| Show InChI InChI=1S/C30H40N6O3S/c1-17-11-26(40-4)24(29(37)34-17)13-32-30(38)27-19(3)36(28-25(27)12-31-16-33-28)18(2)20-5-7-21(8-6-20)35-14-23(15-35)39-22-9-10-22/h11-12,16,18,20-23H,5-10,13-15H2,1-4H3,(H,32,38)(H,34,37)/t18-,20-,21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541909 (CHEMBL4639913) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:15.17,(46.23,-8.08,;45.48,-9.42,;44.7,-10.75,;45.48,-12.08,;47.02,-12.08,;47.78,-10.75,;47.01,-9.41,;47.78,-13.41,;47.39,-14.9,;48.88,-15.3,;49.27,-13.81,;49.64,-16.63,;48.88,-17.97,;47.34,-17.97,;49.64,-19.3,;44.7,-8.09,;45.47,-6.75,;43.17,-8.09,;42.14,-6.94,;42.47,-5.44,;40.73,-7.58,;39.4,-6.8,;39.41,-5.26,;38.07,-7.57,;36.74,-6.79,;35.4,-7.56,;35.4,-9.1,;36.73,-9.87,;36.73,-11.41,;34.07,-9.86,;32.74,-9.1,;31.4,-9.87,;32.74,-7.56,;34.07,-6.78,;34.07,-5.24,;40.9,-9.1,;39.87,-10.24,;40.33,-11.7,;41.84,-12.02,;42.87,-10.88,;42.4,-9.43,)| Show InChI InChI=1S/C30H38F2N4O3S/c1-17-13-26(40-4)24(28(37)34-17)14-33-29(38)27-19(3)36(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)35-15-22(16-35)39-30(31)32/h5-8,13,18,20-22,30H,9-12,14-16H2,1-4H3,(H,33,38)(H,34,37)/t18-,20-,21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541903 (CHEMBL4633932 | US11459315, Example 133) Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)C2COC2)c2ccccc12 |r| Show InChI InChI=1S/C28H36N4O3S/c1-17-13-25(36-4)23(27(33)30-17)14-29-28(34)26-19(3)32(24-8-6-5-7-22(24)26)18(2)20-9-11-31(12-10-20)21-15-35-16-21/h5-8,13,18,20-21H,9-12,14-16H2,1-4H3,(H,29,34)(H,30,33)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541905 (CHEMBL4634677) Show SMILES [H][C@@]1(CC[C@@H](CC1)NC1COC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:12.14,(81.15,-34.89,;80.4,-36.23,;79.62,-37.56,;80.39,-38.88,;81.93,-38.89,;82.7,-37.56,;81.93,-36.22,;82.7,-40.21,;84.24,-40.21,;85.33,-41.3,;86.42,-40.2,;85.33,-39.12,;79.62,-34.9,;80.39,-33.56,;78.08,-34.9,;77.06,-33.75,;77.38,-32.25,;75.65,-34.39,;74.32,-33.61,;74.32,-32.07,;72.98,-34.38,;71.65,-33.6,;70.31,-34.37,;70.31,-35.91,;71.64,-36.68,;71.64,-38.22,;68.98,-36.67,;67.66,-35.91,;66.32,-36.68,;67.66,-34.37,;68.98,-33.59,;68.98,-32.05,;75.81,-35.91,;74.78,-37.04,;75.26,-38.5,;76.76,-38.82,;77.78,-37.69,;77.31,-36.24,)| Show InChI InChI=1S/C29H38N4O3S/c1-17-13-26(37-4)24(28(34)31-17)14-30-29(35)27-19(3)33(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)32-22-15-36-16-22/h5-8,13,18,20-22,32H,9-12,14-16H2,1-4H3,(H,30,35)(H,31,34)/t18-,20-,21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541908 (CHEMBL4637958) Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:16.18,(20.18,-7.04,;19.43,-8.38,;18.65,-9.71,;19.42,-11.04,;20.96,-11.04,;21.73,-9.7,;20.96,-8.36,;21.73,-12.37,;21.33,-13.86,;22.82,-14.25,;23.22,-12.76,;23.59,-15.59,;22.82,-16.92,;23.59,-18.26,;21.28,-16.92,;22.04,-18.25,;18.65,-7.04,;19.42,-5.71,;17.11,-7.05,;16.08,-5.9,;16.41,-4.39,;14.67,-6.53,;13.35,-5.75,;13.35,-4.21,;12.01,-6.53,;10.68,-5.75,;9.34,-6.52,;9.34,-8.06,;10.67,-8.83,;10.67,-10.37,;8.01,-8.82,;6.68,-8.06,;5.35,-8.83,;6.68,-6.52,;8.01,-5.74,;8.01,-4.2,;14.84,-8.06,;13.81,-9.19,;14.28,-10.66,;15.78,-10.97,;16.81,-9.84,;16.34,-8.38,)| Show InChI InChI=1S/C30H37F3N4O3S/c1-17-13-26(41-4)24(28(38)35-17)14-34-29(39)27-19(3)37(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)36-15-22(16-36)40-30(31,32)33/h5-8,13,18,20-22H,9-12,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541906 (CHEMBL4649131) Show SMILES [H][C@@]1(OC[C@@H](CO1)N(C)C)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:10.11,(18.83,-46.14,;18.07,-47.47,;17.3,-48.81,;18.07,-50.14,;19.61,-50.14,;20.38,-48.8,;19.61,-47.46,;20.38,-51.47,;19.61,-52.8,;21.92,-51.46,;17.3,-46.15,;18.06,-44.81,;15.77,-46.15,;14.73,-45,;15.06,-43.5,;13.32,-45.63,;11.99,-44.86,;12,-43.32,;10.65,-45.62,;9.33,-44.85,;7.99,-45.61,;7.99,-47.15,;9.32,-47.93,;9.32,-49.47,;6.66,-47.92,;5.33,-47.15,;3.99,-47.93,;5.33,-45.61,;6.66,-44.84,;6.66,-43.3,;13.49,-47.15,;12.46,-48.29,;12.93,-49.75,;14.44,-50.07,;15.46,-48.93,;14.99,-47.48,)| Show InChI InChI=1S/C26H34N4O4S/c1-15-11-22(35-6)20(24(31)28-15)12-27-25(32)23-16(2)30(21-10-8-7-9-19(21)23)17(3)26-33-13-18(14-34-26)29(4)5/h7-11,17-18,26H,12-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,18-,26-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541895 (CHEMBL4639616 | US11459315, Example 12) Show SMILES CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 |r| Show InChI InChI=1S/C27H33F3N4O2S/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541904 (CHEMBL4639569) Show SMILES [H][C@]1(CC[C@@H](CC1)N1CC(F)(F)C1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,wD:13.15,1.0,(60.93,-34.76,;60.18,-36.1,;59.4,-37.43,;60.17,-38.76,;61.71,-38.76,;62.48,-37.42,;61.71,-36.08,;62.48,-40.09,;62.08,-41.58,;63.57,-41.97,;64.34,-43.31,;62.47,-43.05,;63.97,-40.49,;59.4,-34.77,;60.17,-33.43,;57.87,-34.77,;56.84,-33.62,;57.16,-32.12,;55.43,-34.25,;54.1,-33.48,;54.11,-31.94,;52.76,-34.25,;51.43,-33.47,;50.09,-34.24,;50.09,-35.78,;51.43,-36.55,;51.43,-38.09,;48.76,-36.54,;47.43,-35.78,;46.1,-36.55,;47.43,-34.24,;48.76,-33.46,;48.76,-31.92,;55.6,-35.78,;54.56,-36.91,;55.03,-38.37,;56.54,-38.7,;57.56,-37.56,;57.1,-36.1,)| Show InChI InChI=1S/C29H36F2N4O2S/c1-17-13-25(38-4)23(27(36)33-17)14-32-28(37)26-19(3)35(24-8-6-5-7-22(24)26)18(2)20-9-11-21(12-10-20)34-15-29(30,31)16-34/h5-8,13,18,20-21H,9-12,14-16H2,1-4H3,(H,32,37)(H,33,36)/t18-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541919 (CHEMBL4632988) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(Cl)cc(C)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C26H30ClF3N4O2/c1-15-12-21(27)20(24(35)32-15)13-31-25(36)23-17(3)34(22-7-5-4-6-19(22)23)16(2)18-8-10-33(11-9-18)14-26(28,29)30/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,31,36)(H,32,35)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541918 (CHEMBL4641325) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C27H33F3N4O2/c1-16-13-17(2)32-25(35)22(16)14-31-26(36)24-19(4)34(23-8-6-5-7-21(23)24)18(3)20-9-11-33(12-10-20)15-27(28,29)30/h5-8,13,18,20H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541917 (CHEMBL4644363) Show SMILES COc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1 |r| Show InChI InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)32-25(35)21(16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541916 (CHEMBL4633053) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(C)cc(Cl)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C26H30ClF3N4O2/c1-15-12-22(27)32-24(35)20(15)13-31-25(36)23-17(3)34(21-7-5-4-6-19(21)23)16(2)18-8-10-33(11-9-18)14-26(28,29)30/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,31,36)(H,32,35)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541897 (CHEMBL4634390 | US11459315, Example 109) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(SC3CCC3)cc(C)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C30H37F3N4O2S/c1-18-15-26(40-22-7-6-8-22)24(28(38)35-18)16-34-29(39)27-20(3)37(25-10-5-4-9-23(25)27)19(2)21-11-13-36(14-12-21)17-30(31,32)33/h4-5,9-10,15,19,21-22H,6-8,11-14,16-17H2,1-3H3,(H,34,39)(H,35,38)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541898 (CHEMBL4638163) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(Sc3ccccc3)cc(C)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C32H35F3N4O2S/c1-20-17-28(42-24-9-5-4-6-10-24)26(30(40)37-20)18-36-31(41)29-22(3)39(27-12-8-7-11-25(27)29)21(2)23-13-15-38(16-14-23)19-32(33,34)35/h4-12,17,21,23H,13-16,18-19H2,1-3H3,(H,36,41)(H,37,40)/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541896 (CHEMBL4639975 | US11459315, Example 86) Show SMILES CCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 |r| Show InChI InChI=1S/C28H35F3N4O2S/c1-5-38-24-14-17(2)33-26(36)22(24)15-32-27(37)25-19(4)35(23-9-7-6-8-21(23)25)18(3)20-10-12-34(13-11-20)16-28(29,30)31/h6-9,14,18,20H,5,10-13,15-16H2,1-4H3,(H,32,37)(H,33,36)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50039029 ((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...) Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r| Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
University of Medicine and Dentistry of New Jersey-Robert Wood Johnson Medical School and the Informatics Institute of UMDNJ Curated by ChEMBL					Assay Description Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting				Bioorg Med Chem 17: 6442-50 (2009) Article DOI: 10.1016/j.bmc.2009.07.007 BindingDB Entry DOI: 10.7270/Q2QZ2B14
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50574409 (CHEMBL4873534) Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50574409 (CHEMBL4873534) Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C] (Human immunodeficiency virus type 1)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	4	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM195608 (CPI-455) Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1 Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of KDM5B (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/2-OG as substrate/co-factor by TR-FRET assay				Bioorg Med Chem Lett 26: 4350-4 (2016) Article DOI: 10.1016/j.bmcl.2016.07.026 BindingDB Entry DOI: 10.7270/Q2MW2MNW
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM195608 (CPI-455) Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1 Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of KDM5B (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/2-OG as substrate/co-factor by TR-FRET assay				Bioorg Med Chem Lett 26: 4350-4 (2016) Article DOI: 10.1016/j.bmcl.2016.07.026 BindingDB Entry DOI: 10.7270/Q2MW2MNW
					More data for this Ligand-Target Pair
Lysine-specific demethylase 5B (Homo sapiens (Human))	BDBM195608 (CPI-455) Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1 Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	n/a
Genentech Inc					Assay Description Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...				Nat Chem Biol 12: 531-8 (2016) Article DOI: 10.1038/nchembio.2085 BindingDB Entry DOI: 10.7270/Q2CF9NXW
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27615 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...) Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	>25	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Gag-Pol polyprotein [588-1027] (Human immunodeficiency virus type 1 group M subtyp...)	BDBM27614 (3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...) Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	n/a	n/a	3	n/a	1	n/a	n/a	8.0	30
Roche Palo Alto LLC					Assay Description IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...				J Med Chem 51: 7449-58 (2008) Article DOI: 10.1021/jm800527x BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
					More data for this Ligand-Target Pair				3D Structure (docked)
Estrogen receptor (Homo sapiens (Human))	BDBM50574409 (CHEMBL4873534) Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50541899 (CHEMBL4638720) Show SMILES C[C@H](C1CCN(CC(F)(F)F)CC1)n1c(C)c(C(=O)NCc2c(SCc3ccccc3)cc(C)[nH]c2=O)c2ccccc12 |r| Show InChI InChI=1S/C33H37F3N4O2S/c1-21-17-29(43-19-24-9-5-4-6-10-24)27(31(41)38-21)18-37-32(42)30-23(3)40(28-12-8-7-11-26(28)30)22(2)25-13-15-39(16-14-25)20-33(34,35)36/h4-12,17,22,25H,13-16,18-20H2,1-3H3,(H,37,42)(H,38,41)/t22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA...				ACS Med Chem Lett 11: 1205-1212 (2020) Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT
					More data for this Ligand-Target Pair

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