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BDBM17643 (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethene-1-sulfonamide::CHEMBL220050::N-[(3S)-2-oxopyrrolidin-3-yl]sulfonamide, 1f

SMILES: C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1

InChI Key: InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N

Data: 7 KI  4 IC50

PDB links: 2 PDB IDs match this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 11 hits for monomerid = 17643   
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))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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4 -11.3n/an/an/an/an/a7.422



GSK



Assay Description
The ability of test compounds to inhibit human fXa in vitro was determined in a fluorescence assay using rhodamime 110, bis-(Boc-L-glycylglycyl-L-arg...


J Med Chem 50: 1546-57 (2007)


Article DOI: 10.1021/jm060870c
BindingDB Entry DOI: 10.7270/Q2F18X06
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of factor 10a activity measured using bis-(CBZ-glycylglycly)-L-arginine amide fluorogenic substrate


Bioorg Med Chem Lett 21: 1582-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.131
BindingDB Entry DOI: 10.7270/Q28052WG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by fluorescence assay


Bioorg Med Chem Lett 20: 618-22 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.077
BindingDB Entry DOI: 10.7270/Q24M94NN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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367n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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367n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of thrombin by fluorogenic assay


Bioorg Med Chem Lett 17: 2931-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.034
BindingDB Entry DOI: 10.7270/Q2FJ2GFJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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n/an/a>2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of tissue plasminogen activator by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of kallikrein by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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n/an/a>1.58E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of plasmin by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM17643
PNG
((E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(m...)
Show SMILES C[C@H](N1CC[C@H](NS(=O)(=O)\C=C\c2ccc(Cl)s2)C1=O)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of activated protein C by fluorogenic assay


Bioorg Med Chem Lett 17: 2927-30 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.080
BindingDB Entry DOI: 10.7270/Q22V2FTR
More data for this
Ligand-Target Pair