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BDBM50017894 CHEMBL3289040

SMILES: N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(cc2)C(N)=N)cc(Oc2ccc(N)nc2)c1

InChI Key: InChIKey=QEHWEYPHEVDMER-IYARVYRRSA-N

Data: 3 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 3 hits for monomerid = 50017894   
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
Plasminogen


(Homo sapiens (Human))
BDBM50017894
PNG
(CHEMBL3289040)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(cc2)C(N)=N)cc(Oc2ccc(N)nc2)c1 |r,wU:1.0,wD:4.7,(21.6,-9.88,;20.27,-9.11,;18.94,-9.88,;17.6,-9.11,;17.6,-7.57,;18.94,-6.8,;20.27,-7.57,;16.27,-6.8,;14.94,-7.57,;14.94,-9.11,;13.6,-6.8,;13.6,-5.26,;12.27,-4.49,;12.27,-2.95,;13.6,-2.18,;13.6,-.64,;14.94,.13,;16.27,-.64,;16.27,-2.18,;14.94,-2.95,;17.6,.13,;18.94,-.64,;17.6,1.67,;10.94,-5.26,;10.94,-6.8,;9.6,-7.57,;8.27,-6.8,;6.93,-7.57,;5.6,-6.8,;5.6,-5.26,;4.27,-4.49,;6.93,-4.49,;8.27,-5.26,;12.27,-7.57,)|
Show InChI InChI=1S/C25H28N6O3/c26-17-3-5-18(6-4-17)31-25(32)16-11-21(33-19-7-1-15(2-8-19)24(28)29)13-22(12-16)34-20-9-10-23(27)30-14-20/h1-2,7-14,17-18H,3-6,26H2,(H2,27,30)(H3,28,29)(H,31,32)/t17-,18-
PDB
MMDB

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0n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50017894
PNG
(CHEMBL3289040)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(cc2)C(N)=N)cc(Oc2ccc(N)nc2)c1 |r,wU:1.0,wD:4.7,(21.6,-9.88,;20.27,-9.11,;18.94,-9.88,;17.6,-9.11,;17.6,-7.57,;18.94,-6.8,;20.27,-7.57,;16.27,-6.8,;14.94,-7.57,;14.94,-9.11,;13.6,-6.8,;13.6,-5.26,;12.27,-4.49,;12.27,-2.95,;13.6,-2.18,;13.6,-.64,;14.94,.13,;16.27,-.64,;16.27,-2.18,;14.94,-2.95,;17.6,.13,;18.94,-.64,;17.6,1.67,;10.94,-5.26,;10.94,-6.8,;9.6,-7.57,;8.27,-6.8,;6.93,-7.57,;5.6,-6.8,;5.6,-5.26,;4.27,-4.49,;6.93,-4.49,;8.27,-5.26,;12.27,-7.57,)|
Show InChI InChI=1S/C25H28N6O3/c26-17-3-5-18(6-4-17)31-25(32)16-11-21(33-19-7-1-15(2-8-19)24(28)29)13-22(12-16)34-20-9-10-23(27)30-14-20/h1-2,7-14,17-18H,3-6,26H2,(H2,27,30)(H3,28,29)(H,31,32)/t17-,18-
PDB
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5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of human urine urokinase using L-PyroGlu-Gly-Arg-pNA.HCl substrate at 5 uM


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50017894
PNG
(CHEMBL3289040)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(cc2)C(N)=N)cc(Oc2ccc(N)nc2)c1 |r,wU:1.0,wD:4.7,(21.6,-9.88,;20.27,-9.11,;18.94,-9.88,;17.6,-9.11,;17.6,-7.57,;18.94,-6.8,;20.27,-7.57,;16.27,-6.8,;14.94,-7.57,;14.94,-9.11,;13.6,-6.8,;13.6,-5.26,;12.27,-4.49,;12.27,-2.95,;13.6,-2.18,;13.6,-.64,;14.94,.13,;16.27,-.64,;16.27,-2.18,;14.94,-2.95,;17.6,.13,;18.94,-.64,;17.6,1.67,;10.94,-5.26,;10.94,-6.8,;9.6,-7.57,;8.27,-6.8,;6.93,-7.57,;5.6,-6.8,;5.6,-5.26,;4.27,-4.49,;6.93,-4.49,;8.27,-5.26,;12.27,-7.57,)|
Show InChI InChI=1S/C25H28N6O3/c26-17-3-5-18(6-4-17)31-25(32)16-11-21(33-19-7-1-15(2-8-19)24(28)29)13-22(12-16)34-20-9-10-23(27)30-14-20/h1-2,7-14,17-18H,3-6,26H2,(H2,27,30)(H3,28,29)(H,31,32)/t17-,18-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.03E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair