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BDBM50113798 CHEMBL82535::RS-4-{2-[2-(1-Carbamimidoyl-piperidin-4-yloxy)-ethyl]-piperidin-1-yl}-3-cyclohexylamino-4-oxo-butyric acid

SMILES: NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCC1

InChI Key: InChIKey=LCHMMJLUMQIARI-IJHRGXPZSA-N

Data: 2 KI

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 2 hits for monomerid = 50113798   
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))
BDBM50113798
PNG
(CHEMBL82535 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCC1
Show InChI InChI=1S/C23H41N5O4/c24-23(25)27-13-9-19(10-14-27)32-15-11-18-8-4-5-12-28(18)22(31)20(16-21(29)30)26-17-6-2-1-3-7-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
7.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113798
PNG
(CHEMBL82535 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCC1
Show InChI InChI=1S/C23H41N5O4/c24-23(25)27-13-9-19(10-14-27)32-15-11-18-8-4-5-12-28(18)22(31)20(16-21(29)30)26-17-6-2-1-3-7-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.90E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair