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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50112086'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...


J Med Chem 61: 3799-3822 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00772
BindingDB Entry DOI: 10.7270/Q2C2502H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human thrombin


J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Eur J Med Chem 57: 21-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.016
BindingDB Entry DOI: 10.7270/Q2D50P1S
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluor...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01635
BindingDB Entry DOI: 10.7270/Q2JM2F72
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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6.30n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry


Eur J Med Chem 50: 255-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.059
BindingDB Entry DOI: 10.7270/Q2KK9C7V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin pre-incubated for 10 mins before Ac-FVR-AMC substrate addition and measured after 10 mins by fluorescence based assay


Eur J Med Chem 120: 148-59 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.020
BindingDB Entry DOI: 10.7270/Q2QV3PF0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay


Bioorg Med Chem 24: 2739-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.038
BindingDB Entry DOI: 10.7270/Q2057HVD
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay


Eur J Med Chem 126: 799-809 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.015
BindingDB Entry DOI: 10.7270/Q2HT2RK1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay


Bioorg Med Chem 24: 2739-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.038
BindingDB Entry DOI: 10.7270/Q2057HVD
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins by spectrophotometer anal...


Bioorg Med Chem 23: 7405-16 (2015)


Article DOI: 10.1016/j.bmc.2015.10.036
BindingDB Entry DOI: 10.7270/Q2V126NG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 2.60n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Bioorg Med Chem 24: 73-84 (2016)


Article DOI: 10.1016/j.bmc.2015.11.025
BindingDB Entry DOI: 10.7270/Q2X92F8T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 2.60n/an/an/an/an/an/a



Shanghai Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assa...


Eur J Med Chem 96: 122-38 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.012
BindingDB Entry DOI: 10.7270/Q2Q81FRH
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 2.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114035
BindingDB Entry DOI: 10.7270/Q2Q52TMM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 6n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin assessed as reduction in release of free nitroaniline using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substr...


Bioorg Med Chem 25: 458-470 (2017)


Article DOI: 10.1016/j.bmc.2016.11.012
BindingDB Entry DOI: 10.7270/Q21J9CSQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluor...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01635
BindingDB Entry DOI: 10.7270/Q2JM2F72
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 9.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 9.30n/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins followed by substrate add...


Eur J Med Chem 146: 299-317 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.067
BindingDB Entry DOI: 10.7270/Q2251MTJ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human thrombin-mediated platelet aggregation in cell-based assay


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair