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BDBM50097763 CHEMBL159833::N-{[(4-Aminomethyl-cyclohexylmethyl)-carbamoyl]-biphenyl-4-yl-methyl}-3-carbamimidoyl-benzamide

SMILES: NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(cc2)-c2ccccc2)CC1

InChI Key: InChIKey=IYWXIPDHUOCHLM-UHFFFAOYSA-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 = 50097763   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50097763
PNG
(CHEMBL159833 | N-{[(4-Aminomethyl-cyclohexylmethyl...)
Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(cc2)-c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;2.78,-2.13,;2.78,-.61,;1.43,.16,;.1,-.61,;.1,-2.15,;1.43,1.7,;.1,2.47,;.09,4.01,;1.42,4.78,;2.76,4.01,;2.76,2.47,;8.24,-4.79,;10.09,-3.97,)|
Show InChI InChI=1S/C30H35N5O2/c31-18-20-9-11-21(12-10-20)19-34-30(37)27(35-29(36)26-8-4-7-25(17-26)28(32)33)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h1-8,13-17,20-21,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36)
PDB
MMDB

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PC cid
PC sid
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800n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50097763
PNG
(CHEMBL159833 | N-{[(4-Aminomethyl-cyclohexylmethyl...)
Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2ccc(cc2)-c2ccccc2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;9.67,-5.07,;7.73,-5.89,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;2.78,-2.13,;2.78,-.61,;1.43,.16,;.1,-.61,;.1,-2.15,;1.43,1.7,;.1,2.47,;.09,4.01,;1.42,4.78,;2.76,4.01,;2.76,2.47,;8.24,-4.79,;10.09,-3.97,)|
Show InChI InChI=1S/C30H35N5O2/c31-18-20-9-11-21(12-10-20)19-34-30(37)27(35-29(36)26-8-4-7-25(17-26)28(32)33)24-15-13-23(14-16-24)22-5-2-1-3-6-22/h1-8,13-17,20-21,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human trypsin


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair