Compile Data Set for Download or QSAR

Found 1418 hits with Last Name = 'zhao' and Initial = 't'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50505279 (CHEMBL4436207) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)B(O)O |r| Show InChI InChI=1S/C27H37BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33-34H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using RE(Edans)SGIFLETSK(Dabcyl)R as substrate by fluorescence method				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359 BindingDB Entry DOI: 10.7270/Q2BR8WFX
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using RE(Edans)SGIFLETSK(Dabcyl)R as substrate by fluorescence method				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359 BindingDB Entry DOI: 10.7270/Q2BR8WFX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479434 (US10894807, ID P242) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNc1cc(OCc2cn(CCF)nn2)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C23H30FN7O10/c24-8-10-30-12-14(28-29-30)13-41-15-4-6-19(31(39)40)18(11-15)25-9-2-1-3-16(21(34)35)26-23(38)27-17(22(36)37)5-7-20(32)33/h4,6,11-12,16-17,25H,1-3,5,7-10,13H2,(H,32,33)(H,34,35)(H,36,37)(H2,26,27,38)/t16-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479437 (US10894807, ID P246) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(cc(c1)-n1cc(CCCF)nn1)C(=O)NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C37H50FN9O16/c38-13-5-6-22-19-47(46-45-22)23-17-20(30(52)39-14-3-1-7-24(32(54)55)41-36(62)43-26(34(58)59)9-11-28(48)49)16-21(18-23)31(53)40-15-4-2-8-25(33(56)57)42-37(63)44-27(35(60)61)10-12-29(50)51/h16-19,24-27H,1-15H2,(H,39,52)(H,40,53)(H,48,49)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,41,43,62)(H2,42,44,63)/t24-,25-,26?,27?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479458 (US10894807, ID P278) Show SMILES OC(=O)CCC(NC(=O)NC(CCCCNC(=O)CC(CC(=O)NCCCC[C@@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)NC(=O)c1ccc(cc1)-n1cc(CCCF)nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C41H57FN10O17/c42-17-5-6-24-22-52(51-50-24)26-11-9-23(10-12-26)35(59)45-25(20-31(53)43-18-3-1-7-27(36(60)61)46-40(68)48-29(38(64)65)13-15-33(55)56)21-32(54)44-19-4-2-8-28(37(62)63)47-41(69)49-30(39(66)67)14-16-34(57)58/h9-12,22,25,27-30H,1-8,13-21H2,(H,43,53)(H,44,54)(H,45,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,46,48,68)(H2,47,49,69)/t25?,27-,28?,29+,30?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479453 (US10894807, ID P273) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](CCCCNc1cc(NCCN(CCNC(=O)Cn2cc(CCCF)nn2)CCNc2ccc(c(NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)n2)[N+]([O-])=O)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C48H69FN16O19/c49-17-5-6-30-27-63(61-60-30)28-39(66)53-22-25-62(23-20-50-29-9-12-36(64(81)82)35(26-29)51-18-3-1-7-31(43(71)72)55-47(79)57-33(45(75)76)10-15-40(67)68)24-21-52-38-14-13-37(65(83)84)42(59-38)54-19-4-2-8-32(44(73)74)56-48(80)58-34(46(77)78)11-16-41(69)70/h9,12-14,26-27,31-34,50-51H,1-8,10-11,15-25,28H2,(H,53,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,52,54,59)(H2,55,57,79)(H2,56,58,80)/t31-,32-,33?,34?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479450 (US10894807, ID P270) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](CCCCNc1nc(NCCN(CCNc2ccc(c(NCCCCC(NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)n2)[N+]([O-])=O)CCNc2ccc(c(NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)n2)[N+]([O-])=O)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C57H81N19O27/c77-43(78)19-10-34(52(89)90)67-55(95)64-31(49(83)84)7-1-4-22-61-46-37(74(98)99)13-16-40(70-46)58-25-28-73(29-26-59-41-17-14-38(75(100)101)47(71-41)62-23-5-2-8-32(50(85)86)65-56(96)68-35(53(91)92)11-20-44(79)80)30-27-60-42-18-15-39(76(102)103)48(72-42)63-24-6-3-9-33(51(87)88)66-57(97)69-36(54(93)94)12-21-45(81)82/h13-18,31-36H,1-12,19-30H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,58,61,70)(H2,59,62,71)(H2,60,63,72)(H2,64,67,95)(H2,65,68,96)(H2,66,69,97)/t31-,32-,33?,34?,35?,36-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479444 (US10894807, ID P253) Show SMILES OC(=O)CC[C@H](NC(=O)NC(Cc1ccc(NC(=O)c2cc(cc(c2)-n2cc(CCCF)nn2)C(O)=O)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479431 (US10894807, ID P238) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(cc(c2)-n2cc(CCCF)nn2)C(=O)Nc2ccc(C[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc2)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C43H46FN9O16/c44-15-1-2-28-21-53(52-51-28)29-19-24(36(58)45-26-7-3-22(4-8-26)16-32(40(64)65)49-42(68)47-30(38(60)61)11-13-34(54)55)18-25(20-29)37(59)46-27-9-5-23(6-10-27)17-33(41(66)67)50-43(69)48-31(39(62)63)12-14-35(56)57/h3-10,18-21,30-33H,1-2,11-17H2,(H,45,58)(H,46,59)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,47,49,68)(H2,48,50,69)/t30-,31-,32-,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479429 (US10894807, ID P235) Show SMILES OC(=O)CC[C@H](NC(=O)NCCCCCNc1nc(cs1)-c1ccc2OCOc2c1)C(O)=O |r| Show InChI InChI=1S/C21H26N4O7S/c26-18(27)7-5-14(19(28)29)24-20(30)22-8-2-1-3-9-23-21-25-15(11-33-21)13-4-6-16-17(10-13)32-12-31-16/h4,6,10-11,14H,1-3,5,7-9,12H2,(H,23,25)(H,26,27)(H,28,29)(H2,22,24,30)/t14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479415 (US10894807, ID P200) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(cc1)-n1cc(CCCF)nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C24H32FN7O7S/c25-12-3-4-16-14-32(31-30-16)17-8-6-15(7-9-17)27-24(40)26-13-2-1-5-18(21(35)36)28-23(39)29-19(22(37)38)10-11-20(33)34/h6-9,14,18-19H,1-5,10-13H2,(H,33,34)(H,35,36)(H,37,38)(H2,26,27,40)(H2,28,29,39)/t18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479449 (US10894807, ID P266) Show SMILES OC(=O)CC[C@@H](NC(=O)N[C@H](CCCCNc1cc(OCC(COc2ccc(c(NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c2)[N+]([O-])=O)n2cc(CCCF)nn2)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C44H58FN11O20/c45-17-5-6-25-22-54(53-52-25)26(23-75-27-9-13-35(55(71)72)33(20-27)46-18-3-1-7-29(39(61)62)48-43(69)50-31(41(65)66)11-15-37(57)58)24-76-28-10-14-36(56(73)74)34(21-28)47-19-4-2-8-30(40(63)64)49-44(70)51-32(42(67)68)12-16-38(59)60/h9-10,13-14,20-22,26,29-32,46-47H,1-8,11-12,15-19,23-24H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,48,50,69)(H2,49,51,70)/t26?,29-,30+,31-,32+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479442 (US10894807, ID P251) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNc1cc(OCCOCCOCCn2cc(CCCF)nn2)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C29H42FN7O12/c30-10-3-4-20-19-36(35-34-20)12-13-47-14-15-48-16-17-49-21-6-8-25(37(45)46)24(18-21)31-11-2-1-5-22(27(40)41)32-29(44)33-23(28(42)43)7-9-26(38)39/h6,8,18-19,22-23,31H,1-5,7,9-17H2,(H,38,39)(H,40,41)(H,42,43)(H2,32,33,44)/t22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479433 (US10894807, ID P241) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H22FN3O8/c23-14-5-3-13(4-6-14)19(29)24-15-7-1-12(2-8-15)11-17(21(32)33)26-22(34)25-16(20(30)31)9-10-18(27)28/h1-8,16-17H,9-11H2,(H,24,29)(H,27,28)(H,30,31)(H,32,33)(H2,25,26,34)/t16-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479435 (US10894807, ID P244) Show SMILES OC(=O)CC[C@H](NC(=O)NCCCCCNc1nc(cs1)-c1cccc(NC(=O)Cn2cc(CCCF)nn2)c1)C(O)=O |r| Show InChI InChI=1S/C27H35FN8O6S/c28-11-5-8-20-15-36(35-34-20)16-23(37)31-19-7-4-6-18(14-19)22-17-43-27(33-22)30-13-3-1-2-12-29-26(42)32-21(25(40)41)9-10-24(38)39/h4,6-7,14-15,17,21H,1-3,5,8-13,16H2,(H,30,33)(H,31,37)(H,38,39)(H,40,41)(H2,29,32,42)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479445 (US10894807, ID P254) Show SMILES OC(=O)CC[C@H](NC(=O)NCCCCCNc1nc(cs1)-c1cccc(NC(=O)CCOCCOCCOCCOCCNC(=O)Cn2cc(CCCF)nn2)c1)C(O)=O |r| Show InChI InChI=1S/C38H56FN9O11S/c39-12-5-8-30-25-48(47-46-30)26-34(50)40-15-17-57-19-21-59-23-22-58-20-18-56-16-11-33(49)43-29-7-4-6-28(24-29)32-27-60-38(45-32)42-14-3-1-2-13-41-37(55)44-31(36(53)54)9-10-35(51)52/h4,6-7,24-25,27,31H,1-3,5,8-23,26H2,(H,40,50)(H,42,45)(H,43,49)(H,51,52)(H,53,54)(H2,41,44,55)/t31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479457 (US10894807, ID P277) Show SMILES OC(=O)CC[C@@H](NC(=O)N[C@@H](CCCCNc1cc(OCC(COc2ccc(c(NCCCC[C@@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c2)[N+]([O-])=O)OCc2cn(CCF)nn2)ccc1[N+]([O-])=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C44H58FN11O21/c45-15-18-54-21-25(52-53-54)22-75-28(23-76-26-7-11-35(55(71)72)33(19-26)46-16-3-1-5-29(39(61)62)48-43(69)50-31(41(65)66)9-13-37(57)58)24-77-27-8-12-36(56(73)74)34(20-27)47-17-4-2-6-30(40(63)64)49-44(70)51-32(42(67)68)10-14-38(59)60/h7-8,11-12,19-21,28-32,46-47H,1-6,9-10,13-18,22-24H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,48,50,69)(H2,49,51,70)/t28?,29-,30+,31+,32-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436682 (CHEMBL2396674) 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]1C[C@@](C)(O)C1 |r,wU:33.38,17.19,8.8,31.34,5.4,wD:33.37,7.31,(42.41,-31.09,;41.21,-30.13,;41.45,-28.61,;42.69,-29.73,;39.78,-30.69,;38.58,-29.72,;38.65,-28.19,;37.21,-27.64,;36.25,-28.84,;34.91,-28.07,;33.58,-28.84,;32.23,-28.08,;32.23,-26.52,;33.57,-25.75,;33.56,-24.21,;34.91,-26.52,;34.9,-24.97,;37.09,-30.13,;38,-31.39,;39.54,-31.39,;37.09,-32.64,;35.61,-32.16,;34.28,-32.93,;32.95,-32.16,;31.61,-32.93,;32.95,-30.62,;34.28,-29.85,;35.61,-30.61,;37.21,-26.1,;35.88,-25.33,;38.55,-25.33,;40.09,-25.32,;41.18,-24.24,;42.26,-25.32,;43.59,-24.55,;43.6,-26.09,;41.19,-26.42,)| Show InChI InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)33-25(28)36)21(16-6-5-7-18(30)22(16)31)23(34-20)24(35)32-15-11-27(4,37)12-15/h5-10,15,20-21,23,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,20-,21-,23+,27+,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	0.440	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479464 (US10894807, ID P285) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](Cc1ccc(NC(=O)CCC(CCC(=O)Nc2ccc(CC(NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc2)(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2)NC(=O)CCCCn2cc(CCCF)nn2)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C65H82FN13O25/c66-30-3-4-42-35-79(78-77-42)31-2-1-5-52(83)76-65(27-24-49(80)67-39-12-6-36(7-13-39)32-46(59(96)97)73-62(102)70-43(56(90)91)18-21-53(84)85,28-25-50(81)68-40-14-8-37(9-15-40)33-47(60(98)99)74-63(103)71-44(57(92)93)19-22-54(86)87)29-26-51(82)69-41-16-10-38(11-17-41)34-48(61(100)101)75-64(104)72-45(58(94)95)20-23-55(88)89/h6-17,35,43-48H,1-5,18-34H2,(H,67,80)(H,68,81)(H,69,82)(H,76,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H2,70,73,102)(H2,71,74,103)(H2,72,75,104)/t43-,44?,45?,46?,47-,48-,65?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453769 (CHEMBL4214978) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21 |(25.46,-23.84,;24.12,-23.07,;22.78,-23.85,;22.78,-25.38,;21.46,-26.15,;20.13,-25.39,;20.12,-23.85,;21.44,-23.08,;21.43,-21.53,;20.18,-20.63,;18.71,-21.11,;20.65,-19.16,;22.19,-19.15,;22.68,-20.61,;24.15,-21.08,;18.99,-26.41,;19.62,-27.81,;19,-29.2,;19.89,-30.44,;21.42,-30.28,;22.03,-28.88,;23.56,-28.71,;24.33,-27.37,;23.7,-25.96,;25.84,-27.69,;26.01,-29.22,;27.25,-30.12,;27.09,-31.65,;25.68,-32.28,;25.52,-33.82,;24.44,-31.38,;24.6,-29.85,;21.14,-27.65,)| Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					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))	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	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453810 (CHEMBL4208405) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453807 (CHEMBL4211497) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c21 |(9.93,-36.85,;8.59,-36.08,;7.25,-36.86,;7.25,-38.39,;5.93,-39.16,;4.6,-38.4,;4.59,-36.86,;5.91,-36.09,;5.91,-34.54,;4.65,-33.64,;3.19,-34.12,;5.12,-32.17,;6.67,-32.16,;7.15,-33.63,;8.62,-34.1,;3.46,-39.42,;4.09,-40.82,;3.47,-42.21,;4.36,-43.45,;5.89,-43.28,;6.5,-41.89,;8.04,-41.72,;8.81,-40.39,;10.32,-40.7,;10.48,-42.24,;11.72,-43.13,;11.57,-44.66,;10.16,-45.3,;10,-46.83,;8.92,-44.39,;9.07,-42.86,;5.61,-40.66,)| Show InChI InChI=1S/C24H18FN5O2/c1-11-21(12(2)32-30-11)16-7-19-15(8-20(16)31-3)22-23(27-10-28-24(22)29-19)17-9-26-18-5-4-13(25)6-14(17)18/h4-10,26H,1-3H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479426 (US10894807, ID P222) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)N2CCN(CC2)C(=O)OCc2ccccc2)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C28H33N5O10/c34-23(35)11-10-21(24(36)37)30-26(40)31-22(25(38)39)16-18-6-8-20(9-7-18)29-27(41)32-12-14-33(15-13-32)28(42)43-17-19-4-2-1-3-5-19/h1-9,21-22H,10-17H2,(H,29,41)(H,34,35)(H,36,37)(H,38,39)(H2,30,31,40)/t21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479425 (US10894807, ID P218) Show SMILES OC(=O)CC[C@H](NC(=O)NC(CCCCNc1nc(cs1)-c1ccc(cc1)-n1cc(CCCF)nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C26H32FN7O7S/c27-12-3-4-17-14-34(33-32-17)18-8-6-16(7-9-18)21-15-42-26(31-21)28-13-2-1-5-19(23(37)38)29-25(41)30-20(24(39)40)10-11-22(35)36/h6-9,14-15,19-20H,1-5,10-13H2,(H,28,31)(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41)/t19?,20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436688 (CHEMBL2398473) 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]1C[C@H](O)C1 |r,wU:17.19,8.8,31.34,5.4,wD:7.31,33.37,(42.17,-8.02,;40.97,-7.05,;41.2,-5.53,;42.45,-6.65,;39.53,-7.61,;38.33,-6.65,;38.41,-5.11,;36.97,-4.56,;36.01,-5.76,;34.66,-4.99,;33.33,-5.77,;31.99,-5.01,;31.98,-3.45,;33.32,-2.67,;33.32,-1.13,;34.66,-3.44,;34.66,-1.9,;36.85,-7.05,;37.76,-8.31,;39.3,-8.31,;36.85,-9.57,;35.37,-9.09,;34.04,-9.86,;32.71,-9.09,;31.37,-9.86,;32.71,-7.54,;34.04,-6.77,;35.37,-7.54,;36.97,-3.02,;35.64,-2.25,;38.31,-2.26,;39.64,-3.03,;41.12,-2.65,;41.52,-4.14,;42.85,-4.91,;40.03,-4.53,)| Show InChI InChI=1S/C27H30Cl2FN3O3/c1-26(2,3)12-20-27(17-8-7-13(28)9-19(17)32-25(27)36)21(16-5-4-6-18(29)22(16)30)23(33-20)24(35)31-14-10-15(34)11-14/h4-9,14-15,20-21,23,33-34H,10-12H2,1-3H3,(H,31,35)(H,32,36)/t14-,15-,20-,21-,23+,27+/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	0.610	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436685 (CHEMBL2398476) 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)C1 |r| Show InChI InChI=1S/C28H32Cl2FN3O3/c1-27(2,3)13-21-28(18-10-7-14(29)11-20(18)33-26(28)37)22(17-5-4-6-19(30)23(17)31)24(34-21)25(36)32-15-8-9-16(35)12-15/h4-7,10-11,15-16,21-22,24,34-35H,8-9,12-13H2,1-3H3,(H,32,36)(H,33,37)/t15-,16-,21-,22-,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 Similars	Article PubMed	0.620	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436681 (CHEMBL2398479) 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]1C[C@@H](C1)NS(C)(=O)=O |r,wU:17.19,8.8,31.34,5.4,wD:7.31,33.39,(12.69,-41.86,;11.49,-40.9,;11.72,-39.38,;12.96,-40.5,;10.05,-41.46,;8.85,-40.49,;8.93,-38.96,;7.48,-38.41,;6.52,-39.61,;5.18,-38.84,;3.85,-39.62,;2.51,-38.85,;2.5,-37.3,;3.84,-36.52,;3.84,-34.98,;5.18,-37.29,;5.17,-35.74,;7.37,-40.9,;8.28,-42.16,;9.82,-42.16,;7.36,-43.41,;5.89,-42.93,;4.56,-43.71,;3.22,-42.93,;1.89,-43.7,;3.22,-41.39,;4.55,-40.62,;5.89,-41.38,;7.49,-36.87,;6.16,-36.1,;8.83,-36.11,;10.16,-36.88,;11.64,-36.5,;12.03,-37.98,;10.54,-38.38,;13.36,-38.76,;14.7,-37.99,;14.71,-36.45,;16.24,-37.99,;15.47,-39.33,)| Show InChI InChI=1S/C28H33Cl2FN4O4S/c1-27(2,3)13-21-28(18-9-8-14(29)10-20(18)33-26(28)37)22(17-6-5-7-19(30)23(17)31)24(34-21)25(36)32-15-11-16(12-15)35-40(4,38)39/h5-10,15-16,21-22,24,34-35H,11-13H2,1-4H3,(H,32,36)(H,33,37)/t15-,16-,21-,22-,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 Similars	Article PubMed	0.620	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479438 (US10894807, ID P247) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1c2cc(OCc3cn(CCF)nn3)ccc2[nH]c1=O)C(O)=O)C(O)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					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)
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479469 (US10894807, ID P292) Show SMILES OC(=O)CCC(NC(=O)N[C@H](CC1CCN(CC1)C(=O)CCC(CCC(=O)N1CCC(C[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CC1)NC(=O)c1ccc(cc1)-n1cc(CCCF)nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C47H65FN10O17/c48-19-1-2-31-26-58(55-54-31)32-7-3-29(4-8-32)41(65)49-30(5-11-37(59)56-20-15-27(16-21-56)24-35(44(70)71)52-46(74)50-33(42(66)67)9-13-39(61)62)6-12-38(60)57-22-17-28(18-23-57)25-36(45(72)73)53-47(75)51-34(43(68)69)10-14-40(63)64/h3-4,7-8,26-28,30,33-36H,1-2,5-6,9-25H2,(H,49,65)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,50,52,74)(H2,51,53,75)/t30?,33?,34?,35-,36+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453810 (CHEMBL4208405) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c21 |(25.33,-10.26,;23.99,-9.49,;22.65,-10.26,;22.65,-11.8,;21.32,-12.57,;19.99,-11.8,;19.99,-10.27,;21.31,-9.5,;21.3,-7.95,;20.05,-7.05,;18.58,-7.53,;20.52,-5.57,;22.06,-5.57,;22.55,-7.03,;24.02,-7.5,;18.85,-12.83,;19.48,-14.23,;18.86,-15.62,;19.76,-16.86,;21.28,-16.69,;21.9,-15.3,;23.43,-15.13,;24.2,-13.79,;23.57,-12.38,;25.71,-14.11,;25.88,-15.64,;27.12,-16.54,;26.96,-18.07,;25.55,-18.7,;24.31,-17.79,;24.47,-16.27,;21,-14.07,)| Show InChI InChI=1S/C25H21N5O2/c1-12-22(15-7-5-6-8-18(15)28-12)24-23-16-10-20(31-4)17(21-13(2)30-32-14(21)3)9-19(16)29-25(23)27-11-26-24/h5-11,28H,1-4H3,(H,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	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 FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479375 (US10894807, ID P033) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H27N3O9/c24-16(25)10-9-15(18(28)29)23-19(30)22-14(17(26)27)8-4-5-11-21-20(31)32-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,31)(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479451 (US10894807, ID P271) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNc1cc(NCCOCCn2cc(CCCF)nn2)ncn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C25H38FN9O8/c26-8-3-4-17-15-35(34-33-17)11-13-43-12-10-28-21-14-20(29-16-30-21)27-9-2-1-5-18(23(38)39)31-25(42)32-19(24(40)41)6-7-22(36)37/h14-16,18-19H,1-13H2,(H,36,37)(H,38,39)(H,40,41)(H2,31,32,42)(H2,27,28,29,30)/t18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					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
University of Michigan Curated by ChEMBL					Assay Description Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					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
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436689 (CHEMBL2398472) Show SMILES CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO |r| Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-20-27(17-8-7-14(28)11-19(17)32-25(27)37)21(16-5-4-6-18(29)22(16)30)23(33-20)24(36)31-10-9-15(35)13-34/h4-8,11,15,20-21,23,33-35H,9-10,12-13H2,1-3H3,(H,31,36)(H,32,37)/t15-,20-,21-,23+,27+/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	0.860	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50453769 (CHEMBL4214978) Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c21 |(25.46,-23.84,;24.12,-23.07,;22.78,-23.85,;22.78,-25.38,;21.46,-26.15,;20.13,-25.39,;20.12,-23.85,;21.44,-23.08,;21.43,-21.53,;20.18,-20.63,;18.71,-21.11,;20.65,-19.16,;22.19,-19.15,;22.68,-20.61,;24.15,-21.08,;18.99,-26.41,;19.62,-27.81,;19,-29.2,;19.89,-30.44,;21.42,-30.28,;22.03,-28.88,;23.56,-28.71,;24.33,-27.37,;23.7,-25.96,;25.84,-27.69,;26.01,-29.22,;27.25,-30.12,;27.09,-31.65,;25.68,-32.28,;25.52,-33.82,;24.44,-31.38,;24.6,-29.85,;21.14,-27.65,)| Show InChI InChI=1S/C25H20FN5O2/c1-11-22(15-7-14(26)5-6-18(15)29-11)24-23-16-9-20(32-4)17(21-12(2)31-33-13(21)3)8-19(16)30-25(23)28-10-27-24/h5-10,29H,1-4H3,(H,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	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 FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D...				J Med Chem 60: 3887-3901 (2017) Article DOI: 10.1021/acs.jmedchem.7b00193 BindingDB Entry DOI: 10.7270/Q28W3GWN
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479460 (US10894807, ID P280) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](Cc1ccc(NC(=O)CCC(CCC(=O)Nc2ccc(C[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2)NC(=O)c2ccc(cc2)-n2cc(CCCF)nn2)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C49H57FN10O17/c50-23-1-2-33-26-60(59-58-33)34-15-7-29(8-16-34)43(67)53-32(13-19-39(61)51-30-9-3-27(4-10-30)24-37(46(72)73)56-48(76)54-35(44(68)69)17-21-41(63)64)14-20-40(62)52-31-11-5-28(6-12-31)25-38(47(74)75)57-49(77)55-36(45(70)71)18-22-42(65)66/h3-12,15-16,26,32,35-38H,1-2,13-14,17-25H2,(H,51,61)(H,52,62)(H,53,67)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,54,56,76)(H2,55,57,77)/t32?,35?,36?,37-,38-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479463 (US10894807, ID P283) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](CCCCNC(=O)c1cc(NC(=O)Cn2cc(CCCF)nn2)cc(c1)C(=O)NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C39H53FN10O17/c40-13-5-6-23-19-50(49-48-23)20-29(51)43-24-17-21(32(56)41-14-3-1-7-25(34(58)59)44-38(66)46-27(36(62)63)9-11-30(52)53)16-22(18-24)33(57)42-15-4-2-8-26(35(60)61)45-39(67)47-28(37(64)65)10-12-31(54)55/h16-19,25-28H,1-15,20H2,(H,41,56)(H,42,57)(H,43,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H2,44,46,66)(H2,45,47,67)/t25-,26-,27?,28?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436686 (CHEMBL2398475) 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)C1 |r| Show InChI InChI=1S/C28H32Cl2FN3O3/c1-27(2,3)13-21-28(18-10-7-14(29)11-20(18)33-26(28)37)22(17-5-4-6-19(30)23(17)31)24(34-21)25(36)32-15-8-9-16(35)12-15/h4-7,10-11,15-16,21-22,24,34-35H,8-9,12-13H2,1-3H3,(H,32,36)(H,33,37)/t15-,16+,21-,22-,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 Similars	Article PubMed	0.940	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50436683 (CHEMBL2398478) 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]1C[C@](C)(O)C1 |r,wU:33.37,17.19,8.8,31.34,5.4,wD:33.38,7.31,(28.66,-31.03,;27.45,-30.07,;27.69,-28.55,;28.93,-29.66,;26.02,-30.63,;24.82,-29.66,;24.89,-28.12,;23.45,-27.58,;22.49,-28.78,;21.15,-28.01,;19.82,-28.78,;18.48,-28.02,;18.47,-26.46,;19.81,-25.69,;19.81,-24.15,;21.15,-26.46,;21.14,-24.91,;23.33,-30.07,;24.24,-31.33,;25.78,-31.33,;23.33,-32.58,;21.86,-32.1,;20.52,-32.87,;19.19,-32.1,;17.86,-32.87,;19.19,-30.56,;20.52,-29.79,;21.86,-30.55,;23.46,-26.04,;22.13,-25.26,;24.79,-25.27,;26.33,-25.26,;27.42,-24.18,;28.5,-25.26,;29.83,-24.48,;29.84,-26.02,;27.43,-26.36,)| Show InChI InChI=1S/C28H32Cl2FN3O3/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)33-25(28)36)21(16-6-5-7-18(30)22(16)31)23(34-20)24(35)32-15-11-27(4,37)12-15/h5-10,15,20-21,23,34,37H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,20-,21-,23+,27-,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	0.970	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 recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 mins by competition assay				J Med Chem 56: 5553-61 (2014) Article DOI: 10.1021/jm4005708 BindingDB Entry DOI: 10.7270/Q2SJ1N2D
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM479466 (US10894807, ID P287) Show SMILES OC(=O)CCC(NC(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)(CCC(=O)NCCCC[C@H](NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)NC(=O)c1ccc(cc1)-n1cc(CCCF)nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C58H84FN13O25/c59-28-7-8-34-32-72(71-70-34)35-14-12-33(13-15-35)48(82)69-58(25-22-42(73)60-29-4-1-9-36(49(83)84)63-55(95)66-39(52(89)90)16-19-45(76)77,26-23-43(74)61-30-5-2-10-37(50(85)86)64-56(96)67-40(53(91)92)17-20-46(78)79)27-24-44(75)62-31-6-3-11-38(51(87)88)65-57(97)68-41(54(93)94)18-21-47(80)81/h12-15,32,36-41H,1-11,16-31H2,(H,60,73)(H,61,74)(H,62,75)(H,69,82)(H,76,77)(H,78,79)(H,80,81)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,63,66,95)(H2,64,67,96)(H2,65,68,97)/t36-,37-,38-,39?,40?,41?,58?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Siemens Medical Solutions USA, Inc. US Patent					Assay Description The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased ...				US Patent US10894807 (2021) BindingDB Entry DOI: 10.7270/Q2SN0D25
					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)
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))	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))	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

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