Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'smith' and Initial = 'cw'   

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
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13614 (2-(carboxymethoxy)-5-[(2S)-2-(pentylcarbamoyl)-2-[...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1[nH]ncc1=S |r| Show InChI InChI=1S/C30H36N6O8S/c1-2-3-7-12-31-28(40)22(15-20-10-11-24(44-18-27(38)39)21(13-20)30(42)43)34-29(41)23(14-19-8-5-4-6-9-19)33-25(37)17-36-26(45)16-32-35-36/h4-6,8-11,13,16,22-23,35H,2-3,7,12,14-15,17-18H2,1H3,(H,31,40)(H,33,37)(H,34,41)(H,38,39)(H,42,43)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	120	-39.1	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13611 (2-(carboxymethoxy)-5-[(2S)-2-[(2S)-2-(3-formamidop...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	250	-37.3	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13609 (2-{4-[(2S)-2-[(2S)-2-(3-formamidopropanoic acid)-3...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C30H37N3O10/c1-2-3-7-16-31-27(37)22(18-20-10-12-21(13-11-20)43-26(29(39)40)30(41)42)33-28(38)23(17-19-8-5-4-6-9-19)32-24(34)14-15-25(35)36/h4-6,8-13,22-23,26H,2-3,7,14-18H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)(H,39,40)(H,41,42)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.20E+3	-33.5	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13610 (2-(carboxymethoxy)-5-[(2S)-2-(3-formamidopropanoic...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C21H28N2O9/c1-2-3-4-9-22-20(29)15(23-17(24)7-8-18(25)26)11-13-5-6-16(32-12-19(27)28)14(10-13)21(30)31/h5-6,10,15H,2-4,7-9,11-12H2,1H3,(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,30,31)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.80E+3	-31.4	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13613 (2-{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carba...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	3.40E+3	-30.9	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13606 ((3S)-3-{[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(N)=O |r| Show InChI InChI=1S/C21H30N4O10S/c1-3-4-5-15(19(22)29)24-20(30)16(25-21(31)17(11-18(27)28)23-12(2)26)10-13-6-8-14(9-7-13)35-36(32,33)34/h6-9,15-17H,3-5,10-11H2,1-2H3,(H2,22,29)(H,23,26)(H,24,30)(H,25,31)(H,27,28)(H,32,33,34)/t15-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	-30.0	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13608 (2-{4-[(2S)-2-(3-formamidopropanoic acid)-2-(pentyl...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C21H28N2O9/c1-2-3-4-11-22-19(27)15(23-16(24)9-10-17(25)26)12-13-5-7-14(8-6-13)32-18(20(28)29)21(30)31/h5-8,15,18H,2-4,9-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)(H,30,31)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20E+4	-27.8	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13607 (3-{[(1S)-1-(pentylcarbamoyl)-2-[4-(sulfooxy)phenyl...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C18H26N2O8S/c1-2-3-4-11-19-18(24)15(20-16(21)9-10-17(22)23)12-13-5-7-14(8-6-13)28-29(25,26)27/h5-8,15H,2-4,9-12H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26,27)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	-25.6	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Rattus norvegicus (rat))	BDBM13612 (Compound VII | methyl 2-(2-methoxy-2-oxoethoxy)-5-...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)OC)c(c1)C(=O)OC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)OC |r| Show InChI InChI=1S/C33H43N3O10/c1-5-6-10-17-34-31(40)25(20-23-13-14-27(46-21-30(39)44-3)24(18-23)33(42)45-4)36-32(41)26(19-22-11-8-7-9-12-22)35-28(37)15-16-29(38)43-2/h7-9,11-14,18,25-26H,5-6,10,15-17,19-21H2,1-4H3,(H,34,40)(H,35,37)(H,36,41)/t25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.2	22
Pharmacia Corporation					Assay Description Hydrolysis of substrate p-nitrophenyl phosphate was monitored on a 96-well microplate reader. Concentrations of PTP1B inhibitors that resulted in 50%...				Biochemistry 40: 5642-54 (2001) Article DOI: 10.1021/bi002865v BindingDB Entry DOI: 10.7270/Q2D50K6S
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367718 (CHEMBL3037868) Show SMILES CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40+,41-,42-,43-,44-,45-,46-,47?,49-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367714 (CHEMBL1790111) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C60H91N17O10/c1-7-37(6)51(58(84)74-47(26-40-29-63-33-68-40)55(81)71-44(60(86)87)17-11-12-20-61)76-57(83)50(36(4)5)66-31-42(23-35(2)3)70-53(79)46(25-39-28-62-32-67-39)72-54(80)45(24-38-15-9-8-10-16-38)73-56(82)49-19-14-22-77(49)59(85)48(27-41-30-64-34-69-41)75-52(78)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65-66H,7,11-14,17-27,31,61H2,1-6H3,(H,62,67)(H,63,68)(H,64,69)(H,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,84)(H,75,78)(H,76,83)(H,86,87)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367716 (CHEMBL1790120) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)S(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C60H90N16O11S/c1-7-37(6)50(57(82)73-47(26-40-29-63-33-67-40)55(80)70-44(60(85)86)17-11-12-20-61)75-58(83)51(36(4)5)88(87)31-42(23-35(2)3)69-53(78)46(25-39-28-62-32-66-39)71-54(79)45(24-38-15-9-8-10-16-38)72-56(81)49-19-14-22-76(49)59(84)48(27-41-30-64-34-68-41)74-52(77)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65H,7,11-14,17-27,31,61H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,69,78)(H,70,80)(H,71,79)(H,72,81)(H,73,82)(H,74,77)(H,75,83)(H,85,86)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+,88?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367717 (CHEMBL1790115) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](SC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C60H90N16O10S/c1-7-37(6)50(57(82)73-47(26-40-29-63-33-67-40)55(80)70-44(60(85)86)17-11-12-20-61)75-58(83)51(36(4)5)87-31-42(23-35(2)3)69-53(78)46(25-39-28-62-32-66-39)71-54(79)45(24-38-15-9-8-10-16-38)72-56(81)49-19-14-22-76(49)59(84)48(27-41-30-64-34-68-41)74-52(77)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65H,7,11-14,17-27,31,61H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,69,78)(H,70,80)(H,71,79)(H,72,81)(H,73,82)(H,74,77)(H,75,83)(H,85,86)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367713 (CHEMBL1790122) Show SMILES CC[C@@H](C)[C@H](NC(=O)\C=C\[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C57H82N16O10/c1-5-35(4)49(55(80)70-45(26-39-29-60-32-64-39)53(78)67-42(57(82)83)15-9-10-20-58)72-48(74)19-18-37(23-34(2)3)66-51(76)44(25-38-28-59-31-63-38)68-52(77)43(24-36-13-7-6-8-14-36)69-54(79)47-17-12-22-73(47)56(81)46(27-40-30-61-33-65-40)71-50(75)41-16-11-21-62-41/h6-8,13-14,18-19,28-35,37,41-47,49,62H,5,9-12,15-17,20-27,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,74)(H,82,83)/b19-18+/t35-,37-,41-,42-,43+,44+,45+,46+,47-,49+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50022938 (CHEMBL438719 | H-Pro-His-Pro-Phe-His-Phe-Phe-Val-T...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C69H87N15O12/c1-42(2)59(67(93)81-54(35-46-25-27-49(85)28-26-46)61(87)76-51(69(95)96)22-12-13-29-70)83-65(91)55(34-45-20-10-5-11-21-45)78-62(88)52(32-43-16-6-3-7-17-43)77-64(90)56(36-47-38-71-40-74-47)79-63(89)53(33-44-18-8-4-9-19-44)80-66(92)58-24-15-31-84(58)68(94)57(37-48-39-72-41-75-48)82-60(86)50-23-14-30-73-50/h3-11,16-21,25-28,38-42,50-59,73,85H,12-15,22-24,29-37,70H2,1-2H3,(H,71,74)(H,72,75)(H,76,87)(H,77,90)(H,78,88)(H,79,89)(H,80,92)(H,81,93)(H,82,86)(H,83,91)(H,95,96)/t50-,51-,52+,53+,54+,55+,56+,57+,58-,59+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50367715 (CHEMBL1790121) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O Show InChI InChI=1S/C67H87N17O11/c1-3-41(2)57(65(92)81-54(33-46-36-70-39-74-46)61(88)76-49(67(94)95)23-13-14-26-68)83-63(90)52(31-44-21-11-6-12-22-44)78-59(86)50(29-42-17-7-4-8-18-42)77-62(89)53(32-45-35-69-38-73-45)79-60(87)51(30-43-19-9-5-10-20-43)80-64(91)56-25-16-28-84(56)66(93)55(34-47-37-71-40-75-47)82-58(85)48-24-15-27-72-48/h4-12,17-22,35-41,48-57,72H,3,13-16,23-34,68H2,1-2H3,(H,69,73)(H,70,74)(H,71,75)(H,76,88)(H,77,89)(H,78,86)(H,79,87)(H,80,91)(H,81,92)(H,82,85)(H,83,90)(H,94,95)/t41-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn Company Curated by ChEMBL					Assay Description In vitro inhibitory activity against renin from lyophilized human plasma				J Med Chem 31: 1377-82 (1988) BindingDB Entry DOI: 10.7270/Q2T43TN1
					More data for this Ligand-Target Pair