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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'ajani' and Initial = 'h'   
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
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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1.10n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of F10a assessed as S-2765 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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1.5n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of F10a assessed as S-2765 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Pseudo-irreversible inhibition of Torpedo californica AChE using acetylthiocholine as substrate by cornish bowden plot analysis


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Serine racemase


(Mus musculus)
BDBM50038343
PNG
(CHEMBL3360546)
Show SMILES [Na+].[Na+].[O-]C(=O)C(Cl)(Cl)C([O-])=O
Show InChI InChI=1S/C3H2Cl2O4.2Na/c4-3(5,1(6)7)2(8)9;;/h(H,6,7)(H,8,9);;/q;2*+1/p-2
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1.90E+4n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of mouse serine racemase by Lineweaver-Burk plot


Eur J Med Chem 89: 189-97 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.043
BindingDB Entry DOI: 10.7270/Q22N53WK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of thrombin assessed as S-2238 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of thrombin assessed as S-2238 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of activated protein C assessed as S-2366 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of plasmin assessed as S-2302 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of plasmin assessed as S-2302 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of tPA assessed as S-2288 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of activated protein C assessed as S-2366 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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>2.00E+4n/an/an/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of tPA assessed as S-2288 substrate hydrolysis by microplate reader analysis


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Serine racemase


(Mus musculus)
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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2.70E+4n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of mouse serine racemase by Lineweaver-Burk plot


Eur J Med Chem 89: 189-97 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.043
BindingDB Entry DOI: 10.7270/Q22N53WK
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 1.20n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392592
PNG
(CHEMBL2153381)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C26H27Cl2N5O4S/c1-4-33(5-2)16-24(34)32-38(3,37)20-10-6-17(7-11-20)25(35)30-22-12-8-18(27)14-21(22)26(36)31-23-13-9-19(28)15-29-23/h6-15H,3-5,16H2,1-2H3,(H,30,35)(H,29,31,36)(H,32,34,37)
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n/an/a 2.10n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392595
PNG
(CHEMBL2153392)
Show SMILES CC\N=C\C(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1c(OC)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H25Cl2N5O5S/c1-4-28-14-22(33)32-38(3,36)18-8-5-15(6-9-18)24(34)31-23-19(11-17(27)12-20(23)37-2)25(35)30-21-10-7-16(26)13-29-21/h5-14,38H,4H2,1-3H3,(H,31,34)(H,29,30,35)(H,32,33,36)
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n/an/a 2.40n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392589
PNG
(CHEMBL2153377)
Show SMILES CCN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-3-27-14-22(32)31-36(2,35)18-8-4-15(5-9-18)23(33)29-20-10-6-16(25)12-19(20)24(34)30-21-11-7-17(26)13-28-21/h4-14,36H,3H2,1-2H3,(H,29,33)(H,28,30,34)(H,31,32,35)
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n/an/a 2.70n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392593
PNG
(CHEMBL2153383)
Show SMILES Clc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(cc2)S(=C)(=O)NC(=O)CN2CCCC2)nc1
Show InChI InChI=1S/C26H25Cl2N5O4S/c1-38(37,32-24(34)16-33-12-2-3-13-33)20-8-4-17(5-9-20)25(35)30-22-10-6-18(27)14-21(22)26(36)31-23-11-7-19(28)15-29-23/h4-11,14-15H,1-3,12-13,16H2,(H,30,35)(H,29,31,36)(H,32,34,37)
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n/an/a 3.20n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392596
PNG
(CHEMBL2153393)
Show SMILES CCN(CC)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1c(OC)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C27H29Cl2N5O5S/c1-5-34(6-2)16-24(35)33-40(4,38)20-10-7-17(8-11-20)26(36)32-25-21(13-19(29)14-22(25)39-3)27(37)31-23-12-9-18(28)15-30-23/h7-15H,4-6,16H2,1-3H3,(H,32,36)(H,30,31,37)(H,33,35,38)
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n/an/a 3.40n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392590
PNG
(CHEMBL2153378)
Show SMILES CC(C)N=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H25Cl2N5O4S/c1-15(2)28-14-23(33)32-37(3,36)19-8-4-16(5-9-19)24(34)30-21-10-6-17(26)12-20(21)25(35)31-22-11-7-18(27)13-29-22/h4-15,37H,1-3H3,(H,30,34)(H,29,31,35)(H,32,33,36)
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n/an/a 4n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392588
PNG
(CHEMBL2153376)
Show SMILES CN=CC(=O)N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21Cl2N5O4S/c1-26-13-21(31)30-35(2,34)17-7-3-14(4-8-17)22(32)28-19-9-5-15(24)11-18(19)23(33)29-20-10-6-16(25)12-27-20/h3-13,35H,1-2H3,(H,28,32)(H,27,29,33)(H,30,31,34)
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n/an/a 5.40n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392594
PNG
(CHEMBL2153391)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)S(C)(=O)=NC(=O)C=NC
Show InChI InChI=1S/C24H23Cl2N5O5S/c1-27-13-21(32)31-37(3,35)17-7-4-14(5-8-17)23(33)30-22-18(10-16(26)11-19(22)36-2)24(34)29-20-9-6-15(25)12-28-20/h4-13,37H,1-3H3,(H,30,33)(H,28,29,34)(H,31,32,35)
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n/an/a 5.60n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392597
PNG
(CHEMBL2153394)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)S(=C)(=O)NC(=O)CN1CCCC1
Show InChI InChI=1S/C27H27Cl2N5O5S/c1-39-22-14-19(29)13-21(27(37)31-23-10-7-18(28)15-30-23)25(22)32-26(36)17-5-8-20(9-6-17)40(2,38)33-24(35)16-34-11-3-4-12-34/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,32,36)(H,30,31,37)(H,33,35,38)
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n/an/a 6.40n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392591
PNG
(CHEMBL2153380)
Show SMILES CN(C)CC(=O)NS(=C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H23Cl2N5O4S/c1-31(2)14-22(32)30-36(3,35)18-8-4-15(5-9-18)23(33)28-20-10-6-16(25)12-19(20)24(34)29-21-11-7-17(26)13-27-21/h4-13H,3,14H2,1-2H3,(H,28,33)(H,27,29,34)(H,30,32,35)
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n/an/a 9n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50392598
PNG
(CHEMBL2153395)
Show SMILES CN(C)\C=C\N=S(C)(=O)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H25Cl2N5O3S/c1-31(2)13-12-28-35(3,34)19-8-4-16(5-9-19)23(32)29-21-10-6-17(25)14-20(21)24(33)30-22-11-7-18(26)15-27-22/h4-15,35H,1-3H3,(H,28,34)(H,29,32)(H,27,30,33)
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n/an/a 11.6n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S-2765 as substrate after 45 mins


Eur J Med Chem 58: 136-52 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.005
BindingDB Entry DOI: 10.7270/Q2571D4Q
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM200221
PNG
(2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br
Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 60n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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n/an/a 80n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM200221
PNG
(2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br
Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
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n/an/a 80n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM200221
PNG
(2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br
Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
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n/an/a 80n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM104022
PNG
(MK319)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F
Show InChI InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
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n/an/a 300n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
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n/an/a 400n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM200220
PNG
(2-(5-chloro-2-((2,4,6-tribromobenzyl)carbamoyl)phe...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br
Show InChI InChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
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n/an/a 430n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM200222
PNG
(2-(2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl...)
Show SMILES COc1c(Br)c(Br)c(Br)c(Br)c1Cn1c(=O)ccn(CC(O)=O)c1=O
Show InChI InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)
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n/an/a 450n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase L301M (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 620n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM104020
PNG
(MK181)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
Show InChI InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
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n/an/a 710n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM200220
PNG
(2-(5-chloro-2-((2,4,6-tribromobenzyl)carbamoyl)phe...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br
Show InChI InChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM200220
PNG
(2-(5-chloro-2-((2,4,6-tribromobenzyl)carbamoyl)phe...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br
Show InChI InChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM50012899
PNG
((Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl...)
Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O
Show InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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n/an/a 2.69E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM104022
PNG
(MK319)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F
Show InChI InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM104020
PNG
(MK181)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
Show InChI InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU)


(Homo sapiens (Human))
BDBM16238
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))
BDBM104020
PNG
(MK181)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
Show InChI InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149957
PNG
(CHEMBL3769730)
Show SMILES CCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C26H26BrN5O7S2/c27-19-9-10-23(29-16-19)31-24(33)15-21(26(35)32-11-13-40(36,37)14-12-32)30-25(34)18-7-5-17(6-8-18)20-3-1-2-4-22(20)41(28,38)39/h1-10,16,21H,11-15H2,(H,30,34)(H2,28,38,39)(H,29,31,33)
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n/an/a 6.06E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
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