BindingDB logo
myBDB logout

BDBM50125019 2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-oxopiperazin-1-yl)-N-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)acetamide::2-[(S)-3-(3-Guanidino-propyl)-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide::CHEMBL162615

SMILES: NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1

InChI Key: InChIKey=ABWTYHKQMAEDCC-PMACEKPBSA-N

Data: 4 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 = 50125019   
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))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against serine protease thrombin


Bioorg Med Chem Lett 13: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa


Bioorg Med Chem Lett 13: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair