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BDBM50228756 ((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-methyl}-3-oxo-1-phenylmethanesulfonyl-piperazin-2-yl)-acetic acid methyl ester::CHEMBL272135::methyl 2-((R)-1-(benzylsulfonyl)-4-(2-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-2-oxoethyl)-3-oxopiperazin-2-yl)acetate

SMILES: [#6]-[#8]-[#6](=O)-[#6]-[#6@H]-1-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c2nccs2)-[#6]-1=O)S(=O)(=O)[#6]-c1ccccc1

InChI Key: InChIKey=OVBHVFLKMRIMFI-RBUKOAKNSA-N

Data: 4 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50228756   
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))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.00E+3n/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))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 8n/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))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/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))
BDBM50228756
PNG
(((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-b...)
Show SMILES COC(=O)C[C@H]1N(CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
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PC cid
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UniChem

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Article
PubMed
n/an/a 8n/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