Compile Data Set for Download or QSAR

Found 21980 hits with Last Name = 'zhan' and Initial = 'w'   

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
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
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50502477 (ASB-183 | ASB183 | Afuresertib | GSK-2110183C | GS...) Show SMILES [H][C@@](CN)(Cc1cccc(F)c1)NC(=O)c1cc(c(Cl)s1)-c1c(Cl)cnn1C |r,wU:1.1,wD:1.0,(11.52,-5.94,;10.83,-4.68,;10.06,-6.01,;10.83,-7.35,;12.17,-3.88,;13.49,-4.64,;13.48,-6.2,;14.82,-6.95,;16.15,-6.19,;16.19,-4.64,;17.46,-3.84,;14.79,-3.91,;9.41,-3.84,;8.08,-4.6,;8.11,-6.13,;6.85,-3.92,;5.41,-4.51,;4.4,-3.4,;5.15,-2.04,;4.33,-.64,;6.62,-2.35,;2.85,-3.54,;1.85,-2.41,;2.36,-.88,;.42,-3.01,;.5,-4.52,;2.04,-4.83,;2.44,-6.32,)| Show InChI InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hangzhou Institute of Innovative Medicine Curated by ChEMBL					Assay Description Inhibition of Akt1 (unknown origin)				Eur J Med Chem 180: 72-85 (2019) Article DOI: 10.1016/j.ejmech.2019.07.017 BindingDB Entry DOI: 10.7270/Q2Q243H9
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50091350 (CHEMBL3582270) Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1 Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...				ACS Med Chem Lett 6: 502-6 (2015) Article DOI: 10.1021/ml5004298 BindingDB Entry DOI: 10.7270/Q2VM4DZM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM29568 (CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Displacement of [3H]prazosin from alpha1-adrenoceptor (unknown origin) in cerebral cortex membranes after 60 mins by TopCount scintillation counting ...				Eur J Med Chem 144: 701-715 (2018) Article DOI: 10.1016/j.ejmech.2017.12.063 BindingDB Entry DOI: 10.7270/Q26D5WP7
					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
Tyrosine-protein kinase Mer (Homo sapiens (Human))	BDBM497267 ((2,6-dimethylpyridin-4- yl)(4-(7-((1R,4S)-4- hydro...) Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)C1CCN(CC1)C(=O)c1cc(C)nc(C)c1 |r,wU:13.12,wD:3.3,16.16,(-8.93,-2.23,;-7.59,-1.46,;-6.26,-2.23,;-4.93,-1.46,;-4.93,.08,;-3.59,-2.23,;-2.26,-1.46,;-2.26,.08,;-.93,.85,;.41,.08,;1.87,.56,;2.78,-.69,;1.87,-1.94,;2.35,-3.4,;3.85,-3.72,;4.33,-5.19,;3.3,-6.33,;3.78,-7.79,;1.79,-6.01,;1.32,-4.55,;.41,-1.46,;-.93,-2.23,;2.35,2.02,;3.85,2.34,;4.33,3.81,;3.3,4.95,;1.79,4.63,;1.32,3.16,;3.78,6.41,;3.04,7.77,;5.26,6.02,;6.35,7.1,;7.84,6.71,;8.93,7.79,;8.24,5.22,;7.15,4.13,;7.55,2.64,;5.66,4.53,)| Show InChI InChI=1S/C30H42N6O2/c1-5-6-19(2)33-30-31-17-26-27(18-36(28(26)34-30)24-7-9-25(37)10-8-24)22-11-13-35(14-12-22)29(38)23-15-20(3)32-21(4)16-23/h15-19,22,24-25,37H,5-14H2,1-4H3,(H,31,33,34)/t19-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description ATP competitive inhibition of MERTK (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113534 BindingDB Entry DOI: 10.7270/Q2M90DGJ
					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))	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))	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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50151982 (5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1...) Show SMILES NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1 Show InChI InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China State Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counti...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126703 BindingDB Entry DOI: 10.7270/Q2DR2ZZT
					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
Plasma kallikrein (Homo sapiens (Human))	BDBM50579244 (Avoralstat | BCX-4161) Show SMILES COc1cc(c(cc1C=C)C(=O)Nc1ccc(cc1)C(N)=N)-c1ccc(nc1C(O)=O)C(=O)NCC1CC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by m...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00511 BindingDB Entry DOI: 10.7270/Q29C7288
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50464861 (CHEMBL4291322) Show SMILES Fc1ccc2[nH]cc(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c2c1 Show InChI InChI=1S/C26H26FN3/c27-22-10-11-25-24(18-22)21(19-28-25)12-13-29-14-16-30(17-15-29)26-9-5-4-8-23(26)20-6-2-1-3-7-20/h1-11,18-19,28H,12-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...				Eur J Med Chem 144: 701-715 (2018) Article DOI: 10.1016/j.ejmech.2017.12.063 BindingDB Entry DOI: 10.7270/Q26D5WP7
					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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532486 (CHEMBL4564992) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1 Show InChI InChI=1S/C19H26N2O3/c1-21(16-8-4-2-5-9-16)12-13-22-19-14-18(24-20-19)15-23-17-10-6-3-7-11-17/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50091350 (CHEMBL3582270) Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1 Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...				ACS Med Chem Lett 6: 502-6 (2015) Article DOI: 10.1021/ml5004298 BindingDB Entry DOI: 10.7270/Q2VM4DZM
					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))	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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532486 (CHEMBL4564992) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1 Show InChI InChI=1S/C19H26N2O3/c1-21(16-8-4-2-5-9-16)12-13-22-19-14-18(24-20-19)15-23-17-10-6-3-7-11-17/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					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
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting				Bioorg Med Chem Lett 25: 5299-305 (2015) Article DOI: 10.1016/j.bmcl.2015.09.045 BindingDB Entry DOI: 10.7270/Q26W9CW2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Mer (Homo sapiens (Human))	BDBM50055499 (CHEMBL3326002) Show SMILES CCCCNc1ncc2c(nn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1 |r,wU:12.11,wD:15.15,(-2.75,-7.06,;-1.43,-6.29,;-.1,-7.06,;1.25,-6.3,;2.58,-7.07,;3.91,-6.3,;3.91,-4.75,;5.24,-3.99,;6.57,-4.75,;8.05,-4.27,;8.96,-5.52,;8.05,-6.78,;8.53,-8.25,;10.03,-8.56,;10.5,-10.03,;9.47,-11.17,;9.94,-12.64,;7.96,-10.85,;7.49,-9.39,;6.57,-6.3,;5.24,-7.07,;8.53,-2.8,;10.04,-2.49,;10.51,-1.03,;9.49,.13,;7.98,-.2,;7.5,-1.67,;9.97,1.58,;8.48,1.99,;9.57,3.09,;11.48,1.89,;12.49,.74,;13.99,1.03,;14.49,2.48,;13.47,3.64,;11.96,3.35,)| Show InChI InChI=1S/C25H34N6O4S/c1-2-3-12-26-25-27-17-22-23(29-31(24(22)28-25)19-6-8-20(32)9-7-19)18-4-10-21(11-5-18)36(33,34)30-13-15-35-16-14-30/h4-5,10-11,17,19-20,32H,2-3,6-9,12-16H2,1H3,(H,26,27,28)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill Curated by ChEMBL					Assay Description Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay				J Med Chem 57: 7031-41 (2014) Article DOI: 10.1021/jm500749d BindingDB Entry DOI: 10.7270/Q2K075XQ
					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))	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))	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))	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
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50091350 (CHEMBL3582270) Show SMILES CCN(CC)c1ccc2cc(-n3cc(nn3)C(=O)N3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)c(=O)oc2c1 Show InChI InChI=1S/C30H33N9O5/c1-5-36(6-2)19-8-7-18-13-23(29(41)44-24(18)14-19)39-17-22(34-35-39)28(40)37-9-11-38(12-10-37)30-32-21-16-26(43-4)25(42-3)15-20(21)27(31)33-30/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,31,32,33)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...				ACS Med Chem Lett 6: 502-6 (2015) Article DOI: 10.1021/ml5004298 BindingDB Entry DOI: 10.7270/Q2VM4DZM
					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
Tyrosine-protein kinase Mer (Homo sapiens (Human))	BDBM50469353 (CHEMBL4283353) Show SMILES CCC[C@H](C)Nc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCCN(C)CC2)cc1 |r,wU:13.12,wD:16.16,3.3,(17.07,-10.92,;18.4,-10.15,;19.74,-10.92,;21.07,-10.15,;21.07,-8.61,;22.4,-10.92,;23.74,-10.15,;23.74,-8.61,;25.07,-7.84,;26.4,-8.6,;27.88,-8.12,;28.79,-9.38,;27.88,-10.63,;28.63,-11.97,;30.16,-12,;30.91,-13.35,;30.11,-14.67,;30.85,-16.02,;28.57,-14.64,;27.83,-13.29,;26.4,-10.15,;25.07,-10.92,;28.59,-6.76,;30.13,-6.7,;30.84,-5.34,;30.02,-4.03,;30.73,-2.67,;32.27,-2.6,;33,-3.97,;34.51,-4.24,;35.67,-3.22,;35.61,-1.69,;36.96,-.95,;34.36,-.79,;32.87,-1.2,;28.47,-4.1,;27.77,-5.47,)| Show InChI InChI=1S/C30H44N6O/c1-4-6-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-11-13-26(37)14-12-25)24-9-7-23(8-10-24)20-35-16-5-15-34(3)17-18-35/h7-10,19,21-22,25-26,37H,4-6,11-18,20H2,1-3H3,(H,31,32,33)/t22-,25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UNC Eshelman School of Pharmacy Curated by ChEMBL					Assay Description Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay				J Med Chem 61: 10242-10254 (2018) Article DOI: 10.1021/acs.jmedchem.8b01229 BindingDB Entry DOI: 10.7270/Q2K076ZK
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM416926 ((+)-1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl...) Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by m...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00511 BindingDB Entry DOI: 10.7270/Q29C7288
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50150105 (CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...) Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1 Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Inhibition of serotonin reuptake in SERT (unknown origin)				Eur J Med Chem 144: 701-715 (2018) Article DOI: 10.1016/j.ejmech.2017.12.063 BindingDB Entry DOI: 10.7270/Q26D5WP7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532508 (CHEMBL4471576) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25FN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532518 (CHEMBL4440420) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25ClN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532508 (CHEMBL4471576) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25FN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532506 (CHEMBL4536431) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1 Show InChI InChI=1S/C18H24N2O3/c1-20(15-7-5-6-8-15)11-12-21-18-13-17(23-19-18)14-22-16-9-3-2-4-10-16/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532518 (CHEMBL4440420) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25ClN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532506 (CHEMBL4536431) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1 Show InChI InChI=1S/C18H24N2O3/c1-20(15-7-5-6-8-15)11-12-21-18-13-17(23-19-18)14-22-16-9-3-2-4-10-16/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50464861 (CHEMBL4291322) Show SMILES Fc1ccc2[nH]cc(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c2c1 Show InChI InChI=1S/C26H26FN3/c27-22-10-11-25-24(18-22)21(19-28-25)12-13-29-14-16-30(17-15-29)26-9-5-4-8-23(26)20-6-2-1-3-7-20/h1-11,18-19,28H,12-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation count...				Eur J Med Chem 144: 701-715 (2018) Article DOI: 10.1016/j.ejmech.2017.12.063 BindingDB Entry DOI: 10.7270/Q26D5WP7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50464857 (CHEMBL4277476) Show SMILES Fc1cccc(c1)-c1c(F)cccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1 Show InChI InChI=1S/C27H26F3N3/c28-21-6-1-4-19(16-21)27-24(30)7-2-8-26(27)33-14-12-32(13-15-33)11-3-5-20-18-31-25-10-9-22(29)17-23(20)25/h1-2,4,6-10,16-18,31H,3,5,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL					Assay Description Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cell membranes after 120 mins by TopCount scintillation counting metho...				Eur J Med Chem 144: 701-715 (2018) Article DOI: 10.1016/j.ejmech.2017.12.063 BindingDB Entry DOI: 10.7270/Q26D5WP7
					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
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM31046 (3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...) Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10| Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	DrugBank Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...				ACS Med Chem Lett 6: 502-6 (2015) Article DOI: 10.1021/ml5004298 BindingDB Entry DOI: 10.7270/Q2VM4DZM
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50225074 ((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...) Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12| Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sichuan University Curated by ChEMBL					Assay Description Inhibition of DPP4				Eur J Med Chem 44: 3318-22 (2009) Article DOI: 10.1016/j.ejmech.2009.03.021 BindingDB Entry DOI: 10.7270/Q2DR2WGQ
					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
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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532502 (CHEMBL4538923) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1 |r| Show InChI InChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532502 (CHEMBL4538923) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1 |r| Show InChI InChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt 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
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50193709 (CHEMBL3911017) Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)| Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...				J Med Chem 59: 8306-25 (2016) Article DOI: 10.1021/acs.jmedchem.6b00515 BindingDB Entry DOI: 10.7270/Q2J1053B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50481120 (Flutemetamol | [3H]-Flutemetamol) Show SMILES CNc1ccc(cc1F)-c1nc2ccc(O)cc2s1 Show InChI InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay				J Med Chem 53: 933-41 (2010) Article DOI: 10.1021/jm901039z BindingDB Entry DOI: 10.7270/Q2RX9FW6
					More data for this Ligand-Target Pair

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