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BDBM50056771 (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1

InChI Key: InChIKey=MDSVGJAUFNXYRR-XUBOLADHSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50056771   
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
Prothrombin


(Homo sapiens (Human))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
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PC sid
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Article
PubMed
5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
PDB

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Article
5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human thrombin was determined


Bioorg Med Chem Lett 7: 67-72 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
PDB
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KEGG

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Article
PubMed
1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine trypsin


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
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Article
1.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against bovine trypsin was determined


Bioorg Med Chem Lett 7: 67-72 (1997)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50056771
PNG
((2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(meth...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC(N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18?,19-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Coagulation factor X


J Med Chem 40: 3726-33 (1997)

More data for this
Ligand-Target Pair