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BDBM50472450 CHEMBL356348

SMILES: [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=SSYPATBDYOCKHJ-QFIPXVFZSA-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 = 50472450   
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


(Bos taurus (Bovine))
BDBM50472450
PNG
(CHEMBL356348)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-14-12-29(13-15-30)25(31)22(17-18-6-4-9-20(16-18)24(26)27)28-37(34,35)23-11-5-8-19-7-2-3-10-21(19)23/h2-11,16,22,28H,12-15,17H2,1H3,(H3,26,27)/t22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
26n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 42: 458-77 (1999)


BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Trypsin I


(Bos taurus (bovine))
BDBM50472450
PNG
(CHEMBL356348)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-14-12-29(13-15-30)25(31)22(17-18-6-4-9-20(16-18)24(26)27)28-37(34,35)23-11-5-8-19-7-2-3-10-21(19)23/h2-11,16,22,28H,12-15,17H2,1H3,(H3,26,27)/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
1.00E+14n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin


J Med Chem 42: 458-77 (1999)


BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50472450
PNG
(CHEMBL356348)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C25H29N5O5S2/c1-36(32,33)30-14-12-29(13-15-30)25(31)22(17-18-6-4-9-20(16-18)24(26)27)28-37(34,35)23-11-5-8-19-7-2-3-10-21(19)23/h2-11,16,22,28H,12-15,17H2,1H3,(H3,26,27)/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
1.00E+14n/an/an/an/an/an/an/an/a



University of Marburg

Curated by ChEMBL


Assay Description
Binding affinity towards Coagulation factor Xa


J Med Chem 42: 458-77 (1999)


BindingDB Entry DOI: 10.7270/Q21Z474S
More data for this
Ligand-Target Pair