Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'rosen' and Initial = 'dm'   

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
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50318701 (CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair				3D Structure (crystal)
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50423649 (CHEMBL2110363 | CHEMBL2413521 | SB-674042) Show SMILES Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(o2)-c2ccccc2)c(s1)-c1ccccc1F |r| Show InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434151 (CHEMBL2381666) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O |r| Show InChI InChI=1S/C28H47BN6O8/c1-2-3-12-20(27(40)35-23(29(42)43)17-19-10-6-4-7-11-19)33-26(39)21(14-15-24(31)37)34-28(41)22(18-36)32-25(38)13-8-5-9-16-30/h4,6-7,10-11,20-23,36,42-43H,2-3,5,8-9,12-18,30H2,1H3,(H2,31,37)(H,32,38)(H,33,39)(H,34,41)(H,35,40)/t20-,21-,22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434153 (CHEMBL2381668) Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C30H50BBrN6O10/c1-2-3-12-21(27(42)38-25(31(46)47)14-9-15-32)34-26(41)22(13-7-8-16-33)35-28(43)23(17-39)36-29(44)24(18-40)37-30(45)48-19-20-10-5-4-6-11-20/h4-6,10-11,21-25,39-40,46-47H,2-3,7-9,12-19,33H2,1H3,(H,34,41)(H,35,43)(H,36,44)(H,37,45)(H,38,42)/t21-,22-,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561403 (CHEMBL4776564) Show SMILES Nc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434152 (CHEMBL2381665) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](CC(C)C)B(O)O |r| Show InChI InChI=1S/C28H54BN7O10/c1-4-5-9-18(26(42)36-22(29(45)46)14-17(2)3)33-25(41)19(11-12-23(31)39)34-28(44)21(16-38)35-27(43)20(15-37)32-24(40)10-7-6-8-13-30/h17-22,37-38,45-46H,4-16,30H2,1-3H3,(H2,31,39)(H,32,40)(H,33,41)(H,34,44)(H,35,43)(H,36,42)/t18-,19-,20-,21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434148 (CHEMBL2381663) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C27H51BBrN7O9/c1-3-4-9-18(26(42)36-21(28(44)45)10-8-14-29)33-25(41)19(12-13-22(31)38)34-27(43)20(16-37)35-24(40)17(2)32-23(39)11-6-5-7-15-30/h17-21,37,44-45H,3-16,30H2,1-2H3,(H2,31,38)(H,32,39)(H,33,41)(H,34,43)(H,35,40)(H,36,42)/t17-,18-,19-,20-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434147 (CHEMBL2381661) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O |r| Show InChI InChI=1S/C37H56BN7O9/c1-2-3-17-27(35(50)45-31(38(53)54)23-26-15-9-5-10-16-26)42-34(49)28(19-20-32(40)47)43-37(52)30(24-46)44-36(51)29(22-25-13-7-4-8-14-25)41-33(48)18-11-6-12-21-39/h4-5,7-10,13-16,27-31,46,53-54H,2-3,6,11-12,17-24,39H2,1H3,(H2,40,47)(H,41,48)(H,42,49)(H,43,52)(H,44,51)(H,45,50)/t27-,28-,29-,30-,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434145 (CHEMBL2381660) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C40H58BBrIN7O10/c1-2-3-13-29(38(56)50-33(41(59)60)14-10-22-42)47-37(55)30(20-21-34(44)52)48-40(58)32(25-51)49-39(57)31(24-26-11-6-4-7-12-26)46-35(53)15-8-5-9-23-45-36(54)27-16-18-28(43)19-17-27/h4,6-7,11-12,16-19,29-33,51,59-60H,2-3,5,8-10,13-15,20-25H2,1H3,(H2,44,52)(H,45,54)(H,46,53)(H,47,55)(H,48,58)(H,49,57)(H,50,56)/t29-,30-,31-,32-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	7.8	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) in 50 mM TRIS.HCL and 100 mM NaCl buffer at pH 7.8				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434146 (CHEMBL2381670) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1 |r| Show InChI InChI=1S/C43H69BBrN7O9/c1-5-6-16-29(39(57)52-35(17-13-21-45)44-60-34-25-28-24-33(42(28,2)3)43(34,4)61-44)49-38(56)30(19-20-36(47)54)50-41(59)32(26-53)51-40(58)31(23-27-14-9-7-10-15-27)48-37(55)18-11-8-12-22-46/h7,9-10,14-15,28-35,53H,5-6,8,11-13,16-26,46H2,1-4H3,(H2,47,54)(H,48,55)(H,49,56)(H,50,59)(H,51,58)(H,52,57)/t28-,29+,30+,31+,32+,33-,34-,35-,43+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) in RPMI				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434143 (CHEMBL2381658) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C38H59BBrN7O9/c1-2-3-12-29(37(53)47-32(39(55)56)13-9-19-40)45-36(52)30(17-18-33(42)49)46-38(54)31(24-48)44-35(51)23-28(43-34(50)14-5-4-8-20-41)22-25-15-16-26-10-6-7-11-27(26)21-25/h6-7,10-11,15-16,21,28-32,48,55-56H,2-5,8-9,12-14,17-20,22-24,41H2,1H3,(H2,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,54)(H,47,53)/t28-,29-,30-,31-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	142	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) in RPMI in presence of 1% fetal bovine serum				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434154 (CHEMBL2381667) Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)B(O)O |r| Show InChI InChI=1S/C34H51BN6O10/c1-2-3-16-25(31(45)41-29(35(49)50)19-23-12-6-4-7-13-23)37-30(44)26(17-10-11-18-36)38-32(46)27(20-42)39-33(47)28(21-43)40-34(48)51-22-24-14-8-5-9-15-24/h4-9,12-15,25-29,42-43,49-50H,2-3,10-11,16-22,36H2,1H3,(H,37,44)(H,38,46)(H,39,47)(H,40,48)(H,41,45)/t25-,26-,27-,28-,29+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	165	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434144 (CHEMBL2381659) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O |r| Show InChI InChI=1S/C42H60BN7O9/c1-2-3-16-33(41(56)50-36(43(58)59)25-28-12-6-4-7-13-28)48-40(55)34(20-21-37(45)52)49-42(57)35(27-51)47-39(54)26-32(46-38(53)17-8-5-11-22-44)24-29-18-19-30-14-9-10-15-31(30)23-29/h4,6-7,9-10,12-15,18-19,23,32-36,51,58-59H,2-3,5,8,11,16-17,20-22,24-27,44H2,1H3,(H2,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,57)(H,50,56)/t32-,33-,34-,35-,36+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	229	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434150 (CHEMBL2381664) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C24H46BBrN6O8/c1-2-3-8-16(23(37)32-19(25(39)40)9-7-13-26)30-22(36)17(11-12-20(28)34)31-24(38)18(15-33)29-21(35)10-5-4-6-14-27/h16-19,33,39-40H,2-15,27H2,1H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,38)(H,32,37)/t16-,17-,18-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	302	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434149 (CHEMBL2381662) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O |r| Show InChI InChI=1S/C31H52BN7O9/c1-3-4-13-22(30(45)39-25(32(47)48)18-21-11-7-5-8-12-21)36-29(44)23(15-16-26(34)41)37-31(46)24(19-40)38-28(43)20(2)35-27(42)14-9-6-10-17-33/h5,7-8,11-12,20,22-25,40,47-48H,3-4,6,9-10,13-19,33H2,1-2H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,46)(H,38,43)(H,39,45)/t20-,22-,23-,24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human seminal fluid PSA using Mu-SRKSQQY-AMC as substrate measured for 30 mins by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	604	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) in female plasma				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434142 (CHEMBL2381669) Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O |r| Show InChI InChI=1S/C33H55BBrN7O9/c1-2-3-13-23(31(47)42-27(34(50)51)14-10-18-35)39-30(46)24(16-17-28(37)44)40-33(49)26(21-43)41-32(48)25(20-22-11-6-4-7-12-22)38-29(45)15-8-5-9-19-36/h4,6-7,11-12,23-27,43,50-51H,2-3,5,8-10,13-21,36H2,1H3,(H2,37,44)(H,38,45)(H,39,46)(H,40,49)(H,41,48)(H,42,47)/t23-,24-,25-,26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	699	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) in RPMI in presence of 1% fetal bovine serum, 1% penicillin/streptomycin, 1% L-glutamine				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561427 (CHEMBL4759509) Show SMILES Cc1nc2cc(F)cc(C(=O)NCCOc3ccc4ccccc4c3)c2nc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50412863 (CHEMBL359632 | JNJ-10397049) Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c1ccccc1 |r| Show InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561443 (CHEMBL4795679) Show SMILES CN(Cc1ccccc1C)C(=O)Cc1csc(n1)-c1cccc(F)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561446 (CHEMBL4756004) Show SMILES O=C(N(Cc1ccco1)Cc1ccco1)c1ccc(o1)-c1nc2ccccc2s1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50434481 (CHEMBL2385132 | CHEMBL2385133 | CHEMBL2385134) Show SMILES CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C Show InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	4.47E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561449 (CHEMBL4076997) Show SMILES Cc1ccc(Oc2ncccc2NC(=O)c2ccc3OCCCOc3c2)c2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.13E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561421 (CHEMBL4788760) Show SMILES C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)c1ccccc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561434 (CHEMBL4763441) Show SMILES [H][C@]12CC=C[C@@H](C)[C@]1([H])C(=O)N(C2=O)c1cccc(O[C@@H](C)C(=O)c2ccc(C)cc2)c1 |r,c:3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561441 (CHEMBL4799630) Show SMILES O=C(Nc1cccc(\C=C\c2ccccn2)c1)c1occc1COc1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.94E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561445 (CHEMBL4759413) Show SMILES C[C@H](Sc1nc(nc2ccccc12)-c1ccco1)C(=O)N1CCc2ccccc2C1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.91E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561419 (CHEMBL4752300) Show SMILES CN(Cc1c(F)cccc1Cl)C(=O)Cc1csc(n1)-c1ccc(C)o1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.17E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561454 (CHEMBL4756045) Show SMILES COc1cccc(c1)-c1nc(C(=O)OCc2cccnc2)c(C)[nH]1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561428 (CHEMBL4761896) Show SMILES CN(CCc1cccc2ccccc12)C(=O)c1c[nH]c(=O)c(Cl)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561436 (CHEMBL4787509) Show SMILES O=C(N1CCN(Cc2csc(n2)-c2ccco2)CC1)c1ccccc1Cc1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561439 (CHEMBL4790273) Show SMILES Cc1ccccc1OC[C@@H]1CCCN(C1)C(=O)CCc1nc(no1)-c1ccccn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561417 (CHEMBL4799045) Show SMILES Cc1ccc(CSCc2ccc(o2)-c2nc(no2)-c2ccccn2)cc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.55E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561442 (CHEMBL4758573) Show SMILES C[C@H](N(C)C(=O)Cc1csc(n1)-c1ccc(C)o1)c1ccc(F)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561407 (CHEMBL4761684) Show SMILES O=C1N(c2ccccc2\C1=C/c1ccc(cc1)N1CCOCC1)c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.78E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561426 (CHEMBL4741048) Show SMILES COc1ccc([C@H]2CCCN2C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c(OC)c1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561411 (CHEMBL4753295) Show SMILES Fc1cccc(\C=C\C(=O)N2CCOc3c(C2)cc(cc3OC[C@H]2CCCCO2)-c2cccnc2)c1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.14E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561448 (CHEMBL4793440) Show SMILES COc1ccc(cc1)C(=O)Oc1cc(=O)n(c2CCCCc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561462 (CHEMBL4756829) Show SMILES C(c1ccncc1)n1ncc2[nH]c(nc12)-c1c[nH]nc1-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561432 (CHEMBL4747508) Show SMILES Fc1ccc(CN(C2CC2)C(=O)c2cccc(c2)N2CCCC2=O)cc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.24E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561405 (CHEMBL4753288) Show SMILES Fc1ccccc1COc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.31E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561460 (CHEMBL4745747) Show SMILES Cc1cccc(C)c1NC(=O)CCCN1C(=O)c2cccnc2C1=O Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.39E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561413 (CHEMBL4750883) Show SMILES Fc1cccc2sc(C(=O)N3CCN(Cc4ccco4)CC3)c(Cl)c12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.37E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50434141 (CHEMBL2381657) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C=O |r| Show InChI InChI=1S/C23H43N7O8/c1-13(2)9-17(22(37)27-14(10-31)6-7-19(26)34)29-21(36)16(5-3-4-8-24)28-23(38)18(12-33)30-20(35)15(25)11-32/h10,13-18,32-33H,3-9,11-12,24-25H2,1-2H3,(H2,26,34)(H,27,37)(H,28,38)(H,29,36)(H,30,35)/t14-,15-,16-,17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin) using Mu-SRKSQQY-AMC as substrate by fluorescence assay				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561457 (CHEMBL4778501) Show SMILES Cc1[nH]c2ccc(C)cc2c1CC(=O)N(Cc1cccnc1)C1CC1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00964 BindingDB Entry DOI: 10.7270/Q2XK8K72
					More data for this Ligand-Target Pair
Prostate-specific antigen (Homo sapiens (Human))	BDBM50099216 ((2S,3S)-1-[2-(3-Benzyloxycarbonyl-phenyl)-acetyl]-...) Show SMILES Oc1ccc(C[C@H]2[C@H](N(C(=O)Cc3cccc(c3)C(=O)OCc3ccccc3)C2=O)C(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C34H29NO7/c36-28-16-14-23(15-17-28)19-29-31(34(40)42-22-25-10-5-2-6-11-25)35(32(29)38)30(37)20-26-12-7-13-27(18-26)33(39)41-21-24-8-3-1-4-9-24/h1-18,29,31,36H,19-22H2/t29-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	226	n/a	n/a	n/a	n/a	n/a	n/a
The Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of PSA (unknown origin)				J Med Chem 56: 4224-35 (2013) Article DOI: 10.1021/jm301718c BindingDB Entry DOI: 10.7270/Q2V69KZF
					More data for this Ligand-Target Pair

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