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BDBM50023093 Boc-Phe-His-Sta-Leu-10,11-dihydro-5H-dibenzo[a,d]-cycloheptenamide::CHEMBL297880

SMILES: CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1Cc2ccccc2C(=C)c2ccccc12

InChI Key: InChIKey=JPVWOKQLLOKBLS-PWNZBVGMSA-N

Data: 3 KI

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50023093   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50023093
PNG
(Boc-Phe-His-Sta-Leu-10,11-dihydro-5H-dibenzo[a,d]-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1Cc2ccccc2C(=C)c2ccccc12
Show InChI InChI=1S/C50H65N7O7/c1-30(2)22-40(55-48(62)43(26-35-28-51-29-52-35)56-47(61)42(24-33-16-10-9-11-17-33)57-49(63)64-50(6,7)8)44(58)27-45(59)53-41(23-31(3)4)46(60)54-39-25-34-18-12-13-19-36(34)32(5)37-20-14-15-21-38(37)39/h9-21,28-31,39-44,58H,5,22-27H2,1-4,6-8H3,(H,51,52)(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)/t39?,40?,41-,42-,43-,44?/m0/s1
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Article
PubMed
120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023093
PNG
(Boc-Phe-His-Sta-Leu-10,11-dihydro-5H-dibenzo[a,d]-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1Cc2ccccc2C(=C)c2ccccc12
Show InChI InChI=1S/C50H65N7O7/c1-30(2)22-40(55-48(62)43(26-35-28-51-29-52-35)56-47(61)42(24-33-16-10-9-11-17-33)57-49(63)64-50(6,7)8)44(58)27-45(59)53-41(23-31(3)4)46(60)54-39-25-34-18-12-13-19-36(34)32(5)37-20-14-15-21-38(37)39/h9-21,28-31,39-44,58H,5,22-27H2,1-4,6-8H3,(H,51,52)(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)/t39?,40?,41-,42-,43-,44?/m0/s1
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320n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023093
PNG
(Boc-Phe-His-Sta-Leu-10,11-dihydro-5H-dibenzo[a,d]-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1Cc2ccccc2C(=C)c2ccccc12
Show InChI InChI=1S/C50H65N7O7/c1-30(2)22-40(55-48(62)43(26-35-28-51-29-52-35)56-47(61)42(24-33-16-10-9-11-17-33)57-49(63)64-50(6,7)8)44(58)27-45(59)53-41(23-31(3)4)46(60)54-39-25-34-18-12-13-19-36(34)32(5)37-20-14-15-21-38(37)39/h9-21,28-31,39-44,58H,5,22-27H2,1-4,6-8H3,(H,51,52)(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,63)/t39?,40?,41-,42-,43-,44?/m0/s1
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
520n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair