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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50017000   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 0.0670n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212579
PNG
(US10155731, Example 270 | US9278944, 270)
Show SMILES COC(=O)NCCCn1nc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2ccc(C)nc12 |r|
Show InChI InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598963
PNG
(CHEMBL5174310)
Show SMILES COC(=O)NCCCn1cc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212579
PNG
(US10155731, Example 270 | US9278944, 270)
Show SMILES COC(=O)NCCCn1nc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2ccc(C)nc12 |r|
Show InChI InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50598963
PNG
(CHEMBL5174310)
Show SMILES COC(=O)NCCCn1cc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598961
PNG
(CHEMBL5200104)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccc(C)nc12 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598954
PNG
(CHEMBL5187830)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccccc12 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212577
PNG
(US10155731, Example 268 | US9278944, 268)
Show SMILES COC(=O)NCCCn1nc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
Show InChI InChI=1S/C21H30N6O4/c1-14(27(15-6-7-15)20(28)17-13-22-10-12-31-17)18-16-5-3-8-23-19(16)26(25-18)11-4-9-24-21(29)30-2/h3,5,8,14-15,17,22H,4,6-7,9-13H2,1-2H3,(H,24,29)/t14-,17-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598965
PNG
(CHEMBL5188936)
Show SMILES COC(=O)NCCCn1cc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2nccnc12 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598954
PNG
(CHEMBL5187830)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccccc12 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50598961
PNG
(CHEMBL5200104)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccc(C)nc12 |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598960
PNG
(CHEMBL5176170)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
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n/an/a 3.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212577
PNG
(US10155731, Example 268 | US9278944, 268)
Show SMILES COC(=O)NCCCn1nc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
Show InChI InChI=1S/C21H30N6O4/c1-14(27(15-6-7-15)20(28)17-13-22-10-12-31-17)18-16-5-3-8-23-19(16)26(25-18)11-4-9-24-21(29)30-2/h3,5,8,14-15,17,22H,4,6-7,9-13H2,1-2H3,(H,24,29)/t14-,17-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212580
PNG
(US10155731, Example 271 | US9278944, 271)
Show SMILES COC(=O)NCCCn1nc([C@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2ccc(C)nc12 |r|
Show InChI InChI=1S/C22H32N6O4/c1-14-5-8-17-19(26-27(20(17)25-14)11-4-9-24-22(30)31-3)15(2)28(16-6-7-16)21(29)18-13-23-10-12-32-18/h5,8,15-16,18,23H,4,6-7,9-13H2,1-3H3,(H,24,30)/t15-,18+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598965
PNG
(CHEMBL5188936)
Show SMILES COC(=O)NCCCn1cc([C@@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2nccnc12 |r|
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n/an/a 6.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598962
PNG
(CHEMBL5190224)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2c(C)ccnc12 |r|
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n/an/a 7.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM149462
PNG
(US8975252, 39)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccccc12 |r|
Show InChI InChI=1S/C21H29N3O3/c1-26-11-4-10-23-14-16(18-5-2-3-6-19(18)23)15-24(17-7-8-17)21(25)20-13-22-9-12-27-20/h2-3,5-6,14,17,20,22H,4,7-13,15H2,1H3/t20-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598960
PNG
(CHEMBL5176170)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598962
PNG
(CHEMBL5190224)
Show SMILES COC(=O)NCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2c(C)ccnc12 |r|
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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM149462
PNG
(US8975252, 39)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccccc12 |r|
Show InChI InChI=1S/C21H29N3O3/c1-26-11-4-10-23-14-16(18-5-2-3-6-19(18)23)15-24(17-7-8-17)21(25)20-13-22-9-12-27-20/h2-3,5-6,14,17,20,22H,4,7-13,15H2,1H3/t20-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598964
PNG
(CHEMBL5199696)
Show SMILES COC(=O)NCCCn1cc([C@H](C)N(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
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n/an/a 84n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598959
PNG
(CHEMBL5184827)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
PDB
MMDB

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PC sid
UniChem
Article
PubMed
n/an/a 159n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598956
PNG
(CHEMBL5192644)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ncccc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 453n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598959
PNG
(CHEMBL5184827)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2cccnc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 661n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598955
PNG
(CHEMBL5177599)
Show SMILES COCCCn1nc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccccc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.08E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598957
PNG
(CHEMBL5194608)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2cnccc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50598958
PNG
(CHEMBL5176704)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCCO2)c2ccncc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00834
BindingDB Entry DOI: 10.7270/Q2JS9VH0
More data for this
Ligand-Target Pair