Compile Data Set for Download or QSAR

Found 1103 hits with Last Name = 'aguilar' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50041086 (CHEMBL3355430) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1 |r| Show InChI InChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine Curated by ChEMBL					Assay Description Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...				J Med Chem 57: 10486-98 (2014) Article DOI: 10.1021/jm501541j BindingDB Entry DOI: 10.7270/Q2HH6MQK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366704 (CHEMBL4166630) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c21 |(56.18,-8.92,;54.93,-8.02,;53.53,-8.66,;53.38,-10.19,;51.98,-10.83,;50.73,-9.93,;50.87,-8.41,;52.27,-7.77,;52.41,-6.24,;51.25,-5.22,;49.75,-5.56,;51.86,-3.81,;53.4,-3.95,;53.73,-5.46,;55.15,-6.07,;49.48,-10.85,;49.97,-12.32,;49.2,-13.65,;49.98,-14.98,;49.21,-16.32,;51.52,-14.98,;52.29,-13.65,;53.83,-13.65,;54.6,-14.98,;53.98,-16.39,;55.12,-17.42,;54.96,-18.95,;56.46,-16.65,;56.14,-15.15,;57.17,-14,;56.69,-12.54,;58.67,-14.32,;51.52,-12.3,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)31-20(8-12(3)29-31)28-24-22-16-10-19(32-7)17(21-13(4)30-33-14(21)5)9-18(16)27-23(22)25-15(6)26-24/h8-11H,1-7H3,(H2,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366716 (CHEMBL4174669) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c21 |(37.3,-7.41,;36.04,-6.52,;34.64,-7.16,;34.49,-8.69,;33.09,-9.33,;31.83,-8.43,;31.98,-6.9,;33.38,-6.27,;33.52,-4.74,;32.37,-3.72,;30.86,-4.05,;32.97,-2.31,;34.51,-2.45,;34.84,-3.95,;36.26,-4.56,;30.59,-9.35,;31.08,-10.81,;30.31,-12.15,;31.09,-13.48,;30.32,-14.82,;32.63,-13.48,;33.4,-12.15,;34.94,-12.15,;35.71,-13.48,;37.25,-13.64,;37.57,-15.15,;38.97,-15.78,;36.23,-15.92,;35.92,-17.42,;34.46,-17.89,;33.32,-16.86,;33.64,-15.36,;35.09,-14.89,;32.63,-10.8,)| Show InChI InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50397455 (CHEMBL2170838) Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-35(2)63-36(3)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(33-46)72(67,68)53(55,56)57)58-41(34-71-45-10-5-4-6-11-45)22-25-60-26-23-44(64)24-27-60/h4-21,32-33,35,41,44,58-59,64H,22-31,34H2,1-3H3,(H,65,66)/t41-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay				J Med Chem 55: 8502-14 (2012) Article DOI: 10.1021/jm3010306 BindingDB Entry DOI: 10.7270/Q2V69KQ9
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366724 (CHEMBL4172277) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c21 |(37.75,-45.36,;36.5,-44.46,;35.1,-45.1,;34.94,-46.63,;33.54,-47.27,;32.29,-46.37,;32.44,-44.84,;33.83,-44.2,;33.98,-42.68,;32.82,-41.66,;31.32,-42,;33.43,-40.25,;34.96,-40.39,;35.3,-41.89,;36.71,-42.51,;31.05,-47.29,;31.54,-48.75,;30.77,-50.09,;31.55,-51.42,;30.78,-52.76,;33.09,-51.42,;33.86,-50.09,;35.4,-50.09,;36.17,-51.42,;35.54,-52.83,;36.69,-53.86,;36.53,-55.39,;38.02,-53.09,;37.7,-51.58,;38.73,-50.44,;33.09,-48.74,)| Show InChI InChI=1S/C22H23N7O2/c1-10-7-18(29(5)27-10)26-22-20-14-9-17(30-6)15(19-11(2)28-31-12(19)3)8-16(14)25-21(20)23-13(4)24-22/h7-9H,1-6H3,(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM179480 (US9675697, Cpd. No. 68) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;2.06,2.12,;.57,1.72,;2.54,3.59,;4.08,3.59,;5.11,4.73,;6.61,4.41,;7.09,2.95,;6.06,1.8,;4.55,2.12,;2.46,-1.17,)| Show InChI InChI=1S/C26H23N5O2/c1-12-23(16-8-6-7-9-19(16)27-12)25-24-17-11-21(32-5)18(22-13(2)31-33-14(22)3)10-20(17)30-26(24)29-15(4)28-25/h6-11,27H,1-5H3,(H,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50388994 (CHEMBL2063897) Show SMILES CCc1c(c(c(C(O)=O)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-43-45(33-14-16-35(49)17-15-33)46(47(48(57)58)53(43)4)34-10-9-11-39(30-34)55-28-26-54(27-29-55)38-20-18-36(19-21-38)51-64(61,62)41-22-23-42(44(31-41)56(59)60)50-37(24-25-52(2)3)32-63-40-12-7-6-8-13-40/h6-23,30-31,37,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay				J Med Chem 55: 4664-82 (2012) Article DOI: 10.1021/jm300178u BindingDB Entry DOI: 10.7270/Q2862HHV
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50433561 (CHEMBL2381408) Show SMILES CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:8.8,5.4,31.34,wD:17.29,7.31,34.38,(40.88,-57.18,;39.34,-57.18,;38.57,-58.51,;40.11,-58.5,;38.57,-55.84,;37.04,-55.84,;37.52,-54.37,;36.27,-53.47,;35.03,-54.37,;33.51,-54.09,;32.52,-55.27,;31.01,-54.99,;30.49,-53.53,;31.49,-52.36,;30.98,-50.9,;33,-52.64,;34.01,-51.48,;35.49,-55.84,;36.38,-57.1,;37.93,-57.11,;35.48,-58.34,;34.01,-57.86,;32.69,-58.61,;31.36,-57.84,;30.03,-58.6,;31.37,-56.3,;32.71,-55.54,;34.03,-56.32,;36.26,-51.93,;34.93,-51.16,;37.6,-51.15,;37.6,-49.61,;36.26,-48.86,;36.26,-47.31,;37.6,-46.54,;37.6,-45,;38.93,-47.32,;38.93,-48.85,)| Show InChI InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine Curated by ChEMBL					Assay Description Binding affinity to MDM2 (unknown origin)				J Med Chem 58: 1038-52 (2015) Article DOI: 10.1021/jm501092z BindingDB Entry DOI: 10.7270/Q21G0NZ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112737 (US8629141, 4) Show SMILES O[C@H]1CCC(CC1)NC(=O)[C@@H]1NC2(CCCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r,wU:19.32,20.23,wD:10.10,1.0,(6.05,1.99,;4.57,2.39,;4.17,3.87,;2.68,4.27,;1.59,3.18,;1.99,1.7,;3.48,1.3,;.1,3.58,;-.99,2.49,;-2.47,2.89,;-.59,1.01,;.88,.53,;.88,-1.01,;2.37,-.7,;3.47,.45,;4.8,-.32,;4.64,-1.47,;3.31,-.7,;2.21,-1.78,;-.59,-1.49,;-1.49,-.24,;-2.98,.16,;-4.07,-.93,;-5.56,-.53,;-5.96,.96,;-4.87,2.04,;-5.26,3.53,;-3.38,1.65,;-3.78,3.13,;.32,-2.73,;1.86,-2.73,;-.59,-3.98,;-2.05,-3.5,;-3.39,-4.27,;-4.72,-3.5,;-6.05,-4.27,;-4.72,-1.96,;-3.39,-1.19,;-2.05,-1.96,)| Show InChI InChI=1S/C30H34Cl2FN3O3/c31-17-8-13-21-23(16-17)35-28(39)30(21)24(20-6-5-7-22(32)25(20)33)26(36-29(30)14-3-1-2-4-15-29)27(38)34-18-9-11-19(37)12-10-18/h5-8,13,16,18-19,24,26,36-37H,1-4,9-12,14-15H2,(H,34,38)(H,35,39)/t18?,19-,24-,26+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1	n/a	15.6	n/a	n/a	n/a	n/a	n/a	n/a
The Regents of the University of Michigan; Sanofi US Patent					Assay Description The binding affinity of the MDM2 inhibitors disclosed herein was determined using a fluorescence polarization-based (FP-based) binding assay using a ...				US Patent US8629141 (2014) BindingDB Entry DOI: 10.7270/Q2W094KC
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112759 (US8629141, 29) Show SMILES OC(=O)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1 |r| Show InChI InChI=1S/C31H28Cl2FN3O4/c32-19-11-12-21-23(15-19)36-29(41)31(21)24(20-5-4-6-22(33)25(20)34)26(37-30(31)13-2-1-3-14-30)27(38)35-16-17-7-9-18(10-8-17)28(39)40/h4-12,15,24,26,37H,1-3,13-14,16H2,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112757 (US8629141, 27) Show SMILES OC(=O)CCCNC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r| Show InChI InChI=1S/C27H28Cl2FN3O4/c28-15-9-10-17-19(14-15)32-25(37)27(17)21(16-6-4-7-18(29)22(16)30)23(24(36)31-13-5-8-20(34)35)33-26(27)11-2-1-3-12-26/h4,6-7,9-10,14,21,23,33H,1-3,5,8,11-13H2,(H,31,36)(H,32,37)(H,34,35)/t21-,23+,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112761 (US8629141, 31) Show SMILES COc1cc(ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O |r| Show InChI InChI=1S/C31H28Cl2FN3O5/c1-42-23-14-16(28(39)40)8-11-21(23)35-27(38)26-24(18-6-5-7-20(33)25(18)34)31(30(37-26)12-3-2-4-13-30)19-10-9-17(32)15-22(19)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50516569 (CHEMBL4585198 | US10899738, Cpd. No 148) Show SMILES CCN1Cc2ccccc2C(C1)(C1CCCC1)C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)c2ccncc2)CC1 Show InChI InChI=1S/C36H46N4O2S/c1-2-38-26-29-7-3-6-10-35(29)36(27-38,30-8-4-5-9-30)31-17-21-39(22-18-31)23-28-24-40(25-28)32-11-13-33(14-12-32)43(41,42)34-15-19-37-20-16-34/h3,6-7,10-16,19-20,28,30-31H,2,4-5,8-9,17-18,21-27H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay				J Med Chem 62: 6015-6034 (2019) Article DOI: 10.1021/acs.jmedchem.9b00021 BindingDB Entry DOI: 10.7270/Q2P84G8G
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237739 (CHEMBL4091801) Show SMILES CCN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)C(=O)NC12CCC(CC1)(CC2)C(O)=O |r| Show InChI InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366748 (CHEMBL4172447) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCc4nn3C)c21 |(56.01,-27.53,;54.75,-26.64,;53.35,-27.27,;53.2,-28.81,;51.8,-29.44,;50.55,-28.54,;50.7,-27.02,;52.09,-26.38,;52.23,-24.85,;51.08,-23.84,;49.58,-24.17,;51.69,-22.42,;53.22,-22.57,;53.56,-24.07,;54.97,-24.68,;49.31,-29.46,;49.8,-30.93,;49.03,-32.27,;49.8,-33.6,;49.03,-34.93,;51.35,-33.6,;52.11,-32.26,;53.65,-32.26,;54.42,-33.6,;53.8,-35.01,;52.47,-35.78,;52.79,-37.29,;54.32,-37.44,;54.95,-36.04,;56.28,-35.27,;55.96,-33.76,;56.99,-32.62,;51.34,-30.92,)| Show InChI InChI=1S/C24H25N7O2/c1-11-20(12(2)33-30-11)16-9-18-15(10-19(16)32-5)21-22(27-18)25-13(3)26-23(21)28-24-14-7-6-8-17(14)29-31(24)4/h9-10H,6-8H2,1-5H3,(H2,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366678 (CHEMBL4167996) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCCC3)c21 |(12.28,-28.26,;11.02,-27.37,;9.62,-28,;9.47,-29.54,;8.07,-30.17,;6.82,-29.27,;6.97,-27.75,;8.36,-27.11,;8.5,-25.58,;7.35,-24.57,;5.85,-24.9,;7.96,-23.15,;9.49,-23.3,;9.83,-24.8,;11.24,-25.41,;5.58,-30.19,;6.07,-31.66,;5.3,-33,;6.07,-34.33,;5.31,-35.66,;7.62,-34.33,;8.39,-32.99,;9.93,-32.99,;10.69,-34.33,;10.07,-35.73,;11.22,-36.77,;11.06,-38.3,;12.55,-36,;12.23,-34.49,;13.26,-33.34,;14.79,-33.5,;15.42,-32.1,;14.28,-31.07,;12.94,-31.84,;7.61,-31.65,)| Show InChI InChI=1S/C26H29N7O2/c1-13-10-22(33(31-13)17-8-6-7-9-17)30-26-24-18-12-21(34-5)19(23-14(2)32-35-15(23)3)11-20(18)29-25(24)27-16(4)28-26/h10-12,17H,6-9H2,1-5H3,(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366707 (CHEMBL4164393) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c21 |(22.4,-46.41,;21.15,-45.52,;19.74,-46.16,;19.59,-47.69,;18.19,-48.33,;16.94,-47.43,;17.08,-45.9,;18.48,-45.27,;18.62,-43.74,;17.47,-42.72,;15.97,-43.06,;18.08,-41.31,;19.61,-41.45,;19.95,-42.95,;21.36,-43.56,;15.7,-48.35,;16.19,-49.81,;15.42,-51.15,;16.2,-52.48,;15.42,-53.82,;17.74,-52.48,;18.5,-51.15,;20.04,-51.15,;20.82,-52.48,;22.35,-52.65,;22.67,-54.15,;24.08,-54.78,;25.33,-53.88,;26.74,-54.51,;21.34,-54.93,;21.02,-56.42,;19.57,-56.89,;18.42,-55.86,;18.75,-54.36,;20.21,-53.89,;17.74,-49.8,)| Show InChI InChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366717 (CHEMBL4176849) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)C)c21 |(63.74,-46.06,;62.48,-45.16,;61.08,-45.8,;60.93,-47.33,;59.53,-47.97,;58.28,-47.07,;58.43,-45.54,;59.82,-44.9,;59.96,-43.38,;58.81,-42.36,;57.3,-42.7,;59.42,-40.95,;60.95,-41.09,;61.29,-42.6,;62.7,-43.21,;57.04,-47.99,;57.52,-49.45,;56.76,-50.79,;57.53,-52.12,;56.76,-53.46,;59.08,-52.12,;59.84,-50.79,;61.38,-50.79,;62.15,-52.12,;61.53,-53.53,;62.67,-54.56,;64.01,-53.79,;63.69,-52.28,;64.72,-51.14,;62.51,-56.09,;61.11,-56.72,;63.76,-57,;59.07,-49.44,)| Show InChI InChI=1S/C24H27N7O2/c1-11(2)17-10-20(31(6)29-17)28-24-22-15-9-19(32-7)16(21-12(3)30-33-13(21)4)8-18(15)27-23(22)25-14(5)26-24/h8-11H,1-7H3,(H2,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366710 (CHEMBL4161145) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4CCCCc4nn3C)c21 |(68.3,-27.36,;67.04,-26.47,;65.64,-27.11,;65.49,-28.64,;64.09,-29.28,;62.84,-28.38,;62.99,-26.85,;64.38,-26.21,;64.52,-24.69,;63.37,-23.67,;61.86,-24.01,;63.98,-22.26,;65.51,-22.4,;65.85,-23.9,;67.26,-24.51,;61.6,-29.3,;62.09,-30.76,;61.32,-32.1,;62.09,-33.43,;61.32,-34.76,;63.64,-33.43,;64.4,-32.1,;65.94,-32.1,;66.71,-33.43,;66.09,-34.84,;64.63,-35.32,;64.31,-36.83,;65.46,-37.87,;66.93,-37.39,;67.24,-35.87,;68.57,-35.1,;68.25,-33.59,;69.28,-32.45,;63.63,-30.75,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-19-16(11-20(17)33-5)22-23(28-19)26-14(3)27-24(22)29-25-15-8-6-7-9-18(15)30-32(25)4/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366699 (CHEMBL4169068) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4CCCCc34)c21 |(80.66,-27.19,;79.4,-26.29,;78,-26.93,;77.85,-28.46,;76.45,-29.1,;75.2,-28.2,;75.35,-26.67,;76.74,-26.03,;76.88,-24.51,;75.73,-23.49,;74.23,-23.83,;76.34,-22.08,;77.87,-22.22,;78.21,-23.73,;79.62,-24.34,;73.96,-29.12,;74.45,-30.59,;73.68,-31.92,;74.45,-33.25,;73.69,-34.59,;76,-33.25,;76.76,-31.92,;78.3,-31.92,;79.07,-33.25,;80.61,-33.41,;80.93,-34.92,;82.34,-35.54,;79.6,-35.7,;79.29,-37.21,;77.82,-37.69,;76.67,-36.66,;76.99,-35.14,;78.45,-34.66,;75.99,-30.57,)| Show InChI InChI=1S/C25H27N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366721 (CHEMBL4171109) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c21 |(71.77,-8.92,;70.52,-8.02,;69.11,-8.66,;68.96,-10.19,;67.56,-10.83,;66.31,-9.93,;66.46,-8.41,;67.85,-7.77,;68,-6.24,;66.84,-5.22,;65.34,-5.56,;67.45,-3.81,;68.98,-3.95,;69.32,-5.46,;70.73,-6.07,;65.07,-10.85,;65.56,-12.32,;64.79,-13.65,;65.57,-14.98,;64.8,-16.32,;67.11,-14.98,;67.88,-13.65,;69.42,-13.65,;70.19,-14.98,;69.56,-16.39,;70.71,-17.42,;70.55,-18.95,;72.04,-16.65,;71.72,-15.15,;72.75,-14,;74.26,-14.32,;72.28,-12.54,;73.84,-12.9,;67.1,-12.3,)| Show InChI InChI=1S/C25H29N7O2/c1-12-9-20(32(30-12)25(5,6)7)29-24-22-16-11-19(33-8)17(21-13(2)31-34-14(21)3)10-18(16)28-23(22)26-15(4)27-24/h9-11H,1-8H3,(H2,26,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366670 (CHEMBL4173488) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)| Show InChI InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50516582 (CHEMBL4449381) Show SMILES [H][C@@]1(CCC[C@@H]1OC(=O)NC)[C@@]1(CN(C)Cc2ccccc12)C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)c2ccncc2)CC1 |r| Show InChI InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay				J Med Chem 62: 6015-6034 (2019) Article DOI: 10.1021/acs.jmedchem.9b00021 BindingDB Entry DOI: 10.7270/Q2P84G8G
					More data for this Ligand-Target Pair				3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50236827 (CHEMBL4066694) Show SMILES COc1cc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)ccc1C(O)=O |r| Show InChI InChI=1S/C31H28Cl2FN3O5/c1-42-23-15-17(9-10-18(23)28(39)40)35-27(38)26-24(19-6-5-7-21(33)25(19)34)31(30(37-26)12-3-2-4-13-30)20-11-8-16(32)14-22(20)36-29(31)41/h5-11,14-15,24,26,37H,2-4,12-13H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t24-,26+,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112773 (US8629141, 43) Show SMILES OC(=O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c1 |r| Show InChI InChI=1S/C30H26Cl2FN3O4/c31-17-10-11-20-22(15-17)35-28(40)30(20)23(19-8-5-9-21(32)24(19)33)25(36-29(30)12-2-1-3-13-29)26(37)34-18-7-4-6-16(14-18)27(38)39/h4-11,14-15,23,25,36H,1-3,12-13H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237763 (CHEMBL4084366) Show SMILES OC(=O)[C@H]1C[C@@H](C1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r,wU:18.31,19.22,5.7,wD:10.10,3.2,(15.44,-35.61,;15.03,-34.13,;16.12,-33.04,;13.55,-33.74,;12.87,-32.36,;11.49,-33.04,;12.17,-34.42,;10.03,-32.55,;8.88,-33.57,;7.45,-33,;9.26,-35.06,;10.7,-35.61,;10.62,-37.14,;11.02,-38.62,;12.5,-39.02,;13.59,-37.94,;13.19,-36.45,;11.7,-36.05,;9.14,-37.55,;8.2,-36.29,;6.86,-34.77,;6.56,-33.25,;5.11,-32.75,;3.95,-33.76,;4.24,-35.28,;3.08,-36.29,;5.7,-35.78,;7.38,-36.76,;10.05,-38.8,;11.46,-39.96,;9.15,-40.06,;7.67,-39.59,;6.33,-40.36,;5,-39.59,;3.66,-40.36,;5,-38.05,;6.33,-37.28,;7.66,-38.04,)| Show InChI InChI=1S/C28H28Cl2FN3O4/c29-15-7-8-18-20(13-15)33-26(38)28(18)21(17-5-4-6-19(30)22(17)31)23(34-27(28)9-2-1-3-10-27)24(35)32-16-11-14(12-16)25(36)37/h4-8,13-14,16,21,23,34H,1-3,9-12H2,(H,32,35)(H,33,38)(H,36,37)/t14-,16-,21-,23+,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237745 (CHEMBL4064790) Show SMILES CC1(C)CCC2(CC1)N[C@H]([C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:19.22,10.11,33.37,wD:9.34,36.41,(71.57,-7.52,;70.08,-7.92,;71.18,-9.01,;68.99,-9.01,;67.52,-8.61,;67.12,-7.13,;68.2,-6.04,;69.69,-6.44,;67.2,-5.6,;65.76,-5.05,;64.7,-6.28,;63.36,-4.76,;63.06,-3.24,;61.61,-2.75,;60.45,-3.75,;60.74,-5.27,;59.58,-6.28,;62.2,-5.77,;63.88,-6.76,;65.64,-7.54,;66.55,-8.79,;67.96,-9.95,;65.65,-10.05,;64.17,-9.58,;62.83,-10.35,;61.5,-9.58,;60.16,-10.35,;61.5,-8.04,;62.83,-7.27,;64.16,-8.03,;65.35,-3.57,;63.87,-3.17,;66.44,-2.47,;67.93,-2.87,;69,-1.77,;70.49,-2.17,;70.89,-3.66,;72.38,-4.05,;69.8,-4.74,;68.32,-4.35,)| Show InChI InChI=1S/C31H36Cl2FN3O3/c1-29(2)12-14-30(15-13-29)31(21-11-6-17(32)16-23(21)36-28(31)40)24(20-4-3-5-22(33)25(20)34)26(37-30)27(39)35-18-7-9-19(38)10-8-18/h3-6,11,16,18-19,24,26,37-38H,7-10,12-15H2,1-2H3,(H,35,39)(H,36,40)/t18-,19-,24-,26+,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237766 (CHEMBL4085815) Show SMILES CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1 |r| Show InChI InChI=1S/C31H29Cl2FN4O5S/c1-44(42,43)38-27(39)17-8-11-19(12-9-17)35-28(40)26-24(20-6-5-7-22(33)25(20)34)31(30(37-26)14-3-2-4-15-30)21-13-10-18(32)16-23(21)36-29(31)41/h5-13,16,24,26,37H,2-4,14-15H2,1H3,(H,35,40)(H,36,41)(H,38,39)/t24-,26+,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237744 (CHEMBL4072857) Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r| Show InChI InChI=1S/C32H34Cl2FN3O4/c33-18-7-8-20-22(17-18)36-27(40)32(20)23(19-5-4-6-21(34)24(19)35)25(37-31(32)9-2-1-3-10-31)26(39)38-30-14-11-29(12-15-30,13-16-30)28(41)42/h4-8,17,23,25,37H,1-3,9-16H2,(H,36,40)(H,38,39)(H,41,42)/t23-,25+,29?,30?,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237764 (CHEMBL4060006) Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)c1nc(CC(O)=O)cs1 |r| Show InChI InChI=1S/C28H26Cl2FN3O3S/c1-34-24(25-32-16(14-38-25)13-21(35)36)22(17-6-5-7-19(30)23(17)31)28(27(34)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-26(28)37/h5-9,12,14,22,24H,2-4,10-11,13H2,1H3,(H,33,37)(H,35,36)/t22-,24+,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237734 (CHEMBL4098834) Show SMILES CS(=O)(=O)NC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r| Show InChI InChI=1S/C33H37Cl2FN4O5S/c1-46(44,45)40-28(42)30-12-15-31(16-13-30,17-14-30)39-27(41)26-24(20-6-5-7-22(35)25(20)36)33(32(38-26)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-29(33)43/h5-9,18,24,26,38H,2-4,10-17H2,1H3,(H,37,43)(H,39,41)(H,40,42)/t24-,26+,30?,31?,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237759 (CHEMBL4064410) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r,wU:20.33,21.24,6.9,wD:12.12,3.2,(33.7,-7.1,;33.4,-5.59,;34.56,-4.57,;31.94,-5.09,;31.64,-3.58,;30.18,-3.08,;29.04,-4.09,;29.33,-5.61,;30.78,-6.1,;27.58,-3.6,;26.42,-4.62,;24.99,-4.05,;26.8,-6.11,;28.24,-6.65,;28.17,-8.19,;28.56,-9.67,;30.04,-10.07,;31.13,-8.99,;30.73,-7.5,;29.25,-7.1,;26.68,-8.6,;25.75,-7.34,;24.41,-5.82,;24.11,-4.3,;22.65,-3.8,;21.49,-4.81,;21.79,-6.33,;20.62,-7.34,;23.24,-6.83,;24.93,-7.81,;27.6,-9.85,;29,-11.01,;26.69,-11.11,;25.22,-10.64,;23.87,-11.41,;22.54,-10.64,;21.21,-11.41,;22.54,-9.1,;23.87,-8.33,;25.21,-9.09,)| Show InChI InChI=1S/C30H32Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-6,9,12,15-16,18,23,25,36H,1-3,7-8,10-11,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t16-,18-,23-,25+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237768 (CHEMBL4063804) Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)c1nc(cs1)C(O)=O |r| Show InChI InChI=1S/C27H24Cl2FN3O3S/c1-33-22(23-31-19(13-37-23)24(34)35)20(15-6-5-7-17(29)21(15)30)27(26(33)10-3-2-4-11-26)16-9-8-14(28)12-18(16)32-25(27)36/h5-9,12-13,20,22H,2-4,10-11H2,1H3,(H,32,36)(H,34,35)/t20-,22+,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237747 (CHEMBL4083298) Show SMILES CC1(C)CCC2(CC1)N[C@H]([C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc12)C(=O)Nc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C32H30Cl2FN3O4/c1-30(2)12-14-31(15-13-30)32(21-11-8-18(33)16-23(21)37-29(32)42)24(20-4-3-5-22(34)25(20)35)26(38-31)27(39)36-19-9-6-17(7-10-19)28(40)41/h3-11,16,24,26,38H,12-15H2,1-2H3,(H,36,39)(H,37,42)(H,40,41)/t24-,26+,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237765 (CHEMBL4077687) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cc1F |r| Show InChI InChI=1S/C30H25Cl2F2N3O4/c31-15-7-10-19-22(13-15)36-28(41)30(19)23(18-5-4-6-20(32)24(18)34)25(37-29(30)11-2-1-3-12-29)26(38)35-16-8-9-17(27(39)40)21(33)14-16/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112766 (US8629141, 36) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)cn1 |r| Show InChI InChI=1S/C29H25Cl2FN4O4/c30-15-7-9-18-21(13-15)35-27(40)29(18)22(17-5-4-6-19(31)23(17)32)24(36-28(29)11-2-1-3-12-28)25(37)34-16-8-10-20(26(38)39)33-14-16/h4-10,13-14,22,24,36H,1-3,11-12H2,(H,34,37)(H,35,40)(H,38,39)/t22-,24+,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence pol...				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237738 (CHEMBL4064867) Show SMILES CN1[C@H]([C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc23)C11CCCCC1)C(=O)NC12CCC(CC1)(CC2)C(O)=O |r| Show InChI InChI=1S/C33H36Cl2FN3O4/c1-39-26(27(40)38-31-15-12-30(13-16-31,14-17-31)29(42)43)24(20-6-5-7-22(35)25(20)36)33(32(39)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-28(33)41/h5-9,18,24,26H,2-4,10-17H2,1H3,(H,37,41)(H,38,40)(H,42,43)/t24-,26+,30?,31?,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237750 (CHEMBL4093562) Show SMILES OC(=O)C12CC(C1)(C2)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r| Show InChI InChI=1S/C29H28Cl2FN3O4/c30-15-7-8-17-19(11-15)33-24(37)29(17)20(16-5-4-6-18(31)21(16)32)22(34-28(29)9-2-1-3-10-28)23(36)35-27-12-26(13-27,14-27)25(38)39/h4-8,11,20,22,34H,1-3,9-10,12-14H2,(H,33,37)(H,35,36)(H,38,39)/t20-,22+,26?,27?,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50393836 (CHEMBL2159738) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cc(C)n(C)c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...				J Med Chem 55: 6149-61 (2012) Article DOI: 10.1021/jm300608w BindingDB Entry DOI: 10.7270/Q2J10485
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237752 (CHEMBL4095706) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c(F)c1 |r| Show InChI InChI=1S/C30H25Cl2F2N3O4/c31-16-8-9-18-22(14-16)36-28(41)30(18)23(17-5-4-6-19(32)24(17)34)25(37-29(30)11-2-1-3-12-29)26(38)35-21-10-7-15(27(39)40)13-20(21)33/h4-10,13-14,23,25,37H,1-3,11-12H2,(H,35,38)(H,36,41)(H,39,40)/t23-,25+,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50397456 (CHEMBL2170837) Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C52H56ClF3N6O7S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-72(68,69)45-20-21-46(47(33-45)71(66,67)52(54,55)56)57-40(34-70-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-21,32-33,40,43,57-58,63H,3,22-31,34H2,1-2H3,(H,64,65)/t40-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay				J Med Chem 55: 8502-14 (2012) Article DOI: 10.1021/jm3010306 BindingDB Entry DOI: 10.7270/Q2V69KQ9
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50388990 (CHEMBL2063893) Show SMILES CNC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r| Show InChI InChI=1S/C47H51ClN8O5S2/c1-49-47(57)46-45(42(31-53(46)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)55-27-25-54(26-28-55)38-19-17-36(18-20-38)51-63(60,61)41-21-22-43(44(30-41)56(58)59)50-37(23-24-52(2)3)32-62-40-11-6-5-7-12-40/h5-22,29-31,37,50-51H,23-28,32H2,1-4H3,(H,49,57)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay				J Med Chem 55: 4664-82 (2012) Article DOI: 10.1021/jm300178u BindingDB Entry DOI: 10.7270/Q2862HHV
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50366692 (CHEMBL4162784) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C(C)(C)C)c21 |(75.7,-45.74,;74.45,-44.84,;73.05,-45.48,;72.9,-47.01,;71.5,-47.65,;70.25,-46.75,;70.39,-45.22,;71.79,-44.58,;71.93,-43.06,;70.78,-42.04,;69.27,-42.38,;71.39,-40.63,;72.92,-40.77,;73.26,-42.28,;74.67,-42.89,;69,-47.67,;69.49,-49.14,;68.73,-50.47,;69.5,-51.8,;68.73,-53.14,;71.05,-51.8,;71.81,-50.47,;73.35,-50.47,;74.12,-51.8,;73.5,-53.21,;74.64,-54.24,;75.98,-53.47,;75.66,-51.97,;76.69,-50.82,;74.48,-55.77,;73.07,-56.4,;75.73,-56.68,;74.07,-57.25,;71.04,-49.12,)| Show InChI InChI=1S/C25H29N7O2/c1-12-21(13(2)34-31-12)16-9-17-15(10-18(16)33-8)22-23(28-17)26-14(3)27-24(22)29-20-11-19(25(4,5)6)30-32(20)7/h9-11H,1-8H3,(H2,26,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cell...				J Med Chem 61: 6110-6120 (2018) Article DOI: 10.1021/acs.jmedchem.8b00483 BindingDB Entry DOI: 10.7270/Q26M39B1
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50237741 (CHEMBL4071840) Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)[C@@H]1NC2(CCC(F)(F)CC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r| Show InChI InChI=1S/C32H32Cl2F3N3O4/c33-17-4-5-19-21(16-17)38-26(42)32(19)22(18-2-1-3-20(34)23(18)35)24(39-30(32)12-14-31(36,37)15-13-30)25(41)40-29-9-6-28(7-10-29,8-11-29)27(43)44/h1-5,16,22,24,39H,6-15H2,(H,38,42)(H,40,41)(H,43,44)/t22-,24+,28?,29?,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits				J Med Chem 60: 2819-2839 (2017) Article DOI: 10.1021/acs.jmedchem.6b01665 BindingDB Entry DOI: 10.7270/Q25Q4ZCF
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50516571 (CHEMBL4592636 | US10899738, Cpd. No 50) Show SMILES O=S(=O)(c1ccncc1)c1ccc(cc1)N1CC(CN2CCC(CC2)C2(CN(CC3CC3)Cc3ccccc23)C2CCCC2)C1 Show InChI InChI=1S/C38H48N4O2S/c43-45(44,36-15-19-39-20-16-36)35-13-11-34(12-14-35)42-25-30(26-42)24-40-21-17-33(18-22-40)38(32-6-2-3-7-32)28-41(23-29-9-10-29)27-31-5-1-4-8-37(31)38/h1,4-5,8,11-16,19-20,29-30,32-33H,2-3,6-7,9-10,17-18,21-28H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay				J Med Chem 62: 6015-6034 (2019) Article DOI: 10.1021/acs.jmedchem.9b00021 BindingDB Entry DOI: 10.7270/Q2P84G8G
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50516570 (CHEMBL4551865 | US10899738, Cpd. No 48) Show SMILES CC(C)N1Cc2ccccc2C(C1)(C1CCCC1)C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)c2ccncc2)CC1 Show InChI InChI=1S/C37H48N4O2S/c1-28(2)41-26-30-7-3-6-10-36(30)37(27-41,31-8-4-5-9-31)32-17-21-39(22-18-32)23-29-24-40(25-29)33-11-13-34(14-12-33)44(42,43)35-15-19-38-20-16-35/h3,6-7,10-16,19-20,28-29,31-32H,4-5,8-9,17-18,21-27H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay				J Med Chem 62: 6015-6034 (2019) Article DOI: 10.1021/acs.jmedchem.9b00021 BindingDB Entry DOI: 10.7270/Q2P84G8G
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50388986 (CHEMBL2063886) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C#Cc1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C55H63ClN8O7S2/c1-60(2)29-25-46(39-72-48-11-5-4-6-12-48)58-51-24-23-49(36-52(51)64(68)69)73(70,71)59-45-21-15-40(16-22-45)13-14-41-9-7-10-43(35-41)53-50(42-17-19-44(56)20-18-42)37-63(30-26-47(66)38-65)54(53)55(67)57-27-8-28-62-33-31-61(3)32-34-62/h4-7,9-12,15-24,35-37,46-47,58-59,65-66H,8,25-34,38-39H2,1-3H3,(H,57,67)/t46-,47+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay				J Med Chem 55: 4664-82 (2012) Article DOI: 10.1021/jm300178u BindingDB Entry DOI: 10.7270/Q2862HHV
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50388992 (CHEMBL2063895) Show SMILES CCOC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r| Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-62-48(57)47-46(43(32-53(47)4)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)55-28-26-54(27-29-55)39-20-18-37(19-21-39)51-64(60,61)42-22-23-44(45(31-42)56(58)59)50-38(24-25-52(2)3)33-63-41-12-7-6-8-13-41/h6-23,30-32,38,50-51H,5,24-29,33H2,1-4H3/t38-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...				J Med Chem 55: 4664-82 (2012) Article DOI: 10.1021/jm300178u BindingDB Entry DOI: 10.7270/Q2862HHV
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM112748 (US8629141, 15) Show SMILES Fc1c(Cl)cccc1[C@H]1[C@@H](NC2(CCCCC2)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1 |r| Show InChI InChI=1S/C29H33Cl2FN4O3/c30-18-7-8-20-22(17-18)34-27(38)29(20)23(19-5-4-6-21(31)24(19)32)25(35-28(29)9-2-1-3-10-28)26(37)33-11-12-36-13-15-39-16-14-36/h4-8,17,23,25,35H,1-3,9-16H2,(H,33,37)(H,34,38)/t23-,25+,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine Curated by ChEMBL					Assay Description Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...				J Med Chem 57: 10486-98 (2014) Article DOI: 10.1021/jm501541j BindingDB Entry DOI: 10.7270/Q2HH6MQK
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50041085 (CHEMBL3355429) Show SMILES C[C@@]1(O)C[C@@H](C1)NC(=O)[C@@H]1NC2(CCCCC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r,wU:17.30,18.21,4.6,1.1,wD:9.9,(50,-16.12,;48.92,-17.21,;48.14,-15.87,;47.59,-17.99,;48.36,-19.31,;49.69,-18.54,;47.97,-20.8,;46.49,-21.21,;45.39,-20.13,;46.09,-22.71,;47.6,-23.03,;47.75,-24.55,;48.52,-25.88,;50.04,-25.89,;50.82,-24.57,;50.05,-23.24,;48.52,-23.23,;46.36,-25.19,;45.32,-24.04,;44.22,-22.94,;44.63,-21.44,;43.53,-20.34,;42.03,-20.75,;41.63,-22.26,;40.14,-22.66,;42.73,-23.35,;42.34,-24.84,;47.27,-26.44,;48.81,-26.44,;46.37,-27.7,;44.89,-27.23,;43.55,-28,;42.21,-27.23,;40.88,-28,;42.21,-25.69,;43.54,-24.92,;44.88,-25.68,)| Show InChI InChI=1S/C28H30Cl2FN3O3/c1-26(37)13-16(14-26)32-24(35)23-21(17-6-5-7-19(30)22(17)31)28(27(34-23)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-25(28)36/h5-9,12,16,21,23,34,37H,2-4,10-11,13-14H2,1H3,(H,32,35)(H,33,36)/t16-,21-,23+,26+,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine Curated by ChEMBL					Assay Description Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...				J Med Chem 57: 10486-98 (2014) Article DOI: 10.1021/jm501541j BindingDB Entry DOI: 10.7270/Q2HH6MQK
					More data for this Ligand-Target Pair

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