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BDBM50054502 CHEMBL140494::N-((S)-3-Carbamimidoyl-2-hydroxy-cyclohexyl)-2-((S)-2-oxo-3-phenylmethanesulfonylamino-piperidin-1-yl)-acetamide

SMILES: NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O

InChI Key: InChIKey=KXKMUXRHSOBPJF-VIHIWDAPSA-N

Data: 1 KI  3 IC50

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 4 hits for monomerid = 50054502   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.01n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
compound was tested in vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 791n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease Trypsin.


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Coagulation factor X


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair