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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'cunha-ribeiro' and Initial = 'lm'   
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


(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 |r|
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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Similars

PDB
Article
PubMed
n/an/a 4.59n/an/an/an/an/an/a



Universidade do Porto (CEQUIMED-UP)

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis


J Med Chem 54: 5373-84 (2011)


Article DOI: 10.1021/jm2006589
BindingDB Entry DOI: 10.7270/Q27P90HT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antithrombin-III/Coagulation factor X


(Homo sapiens (Human))
BDBM50393527
PNG
(CHEMBL2158198)
Show SMILES OS(=O)(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc2cc(O[C@@H]4O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]4OS(O)(=O)=O)ccc2c3=O)[C@H](OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O |r|
Show InChI InChI=1S/C25H28O38S8/c26-17-11-3-1-9(53-24-22(62-70(45,46)47)20(60-68(39,40)41)18(58-66(33,34)35)15(56-24)7-51-64(27,28)29)5-13(11)55-14-6-10(2-4-12(14)17)54-25-23(63-71(48,49)50)21(61-69(42,43)44)19(59-67(36,37)38)16(57-25)8-52-65(30,31)32/h1-6,15-16,18-25H,7-8H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



Universidade do Porto (CEQUIMED-UP)

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a/antithrombin 3 assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis


J Med Chem 54: 5373-84 (2011)


Article DOI: 10.1021/jm2006589
BindingDB Entry DOI: 10.7270/Q27P90HT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50393527
PNG
(CHEMBL2158198)
Show SMILES OS(=O)(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc2cc(O[C@@H]4O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]4OS(O)(=O)=O)ccc2c3=O)[C@H](OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O |r|
Show InChI InChI=1S/C25H28O38S8/c26-17-11-3-1-9(53-24-22(62-70(45,46)47)20(60-68(39,40)41)18(58-66(33,34)35)15(56-24)7-51-64(27,28)29)5-13(11)55-14-6-10(2-4-12(14)17)54-25-23(63-71(48,49)50)21(61-69(42,43)44)19(59-67(36,37)38)16(57-25)8-52-65(30,31)32/h1-6,15-16,18-25H,7-8H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
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n/an/a 7.40E+5n/an/an/an/an/an/a



Universidade do Porto (CEQUIMED-UP)

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis


J Med Chem 54: 5373-84 (2011)


Article DOI: 10.1021/jm2006589
BindingDB Entry DOI: 10.7270/Q27P90HT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50393526
PNG
(CHEMBL2158201)
Show SMILES Oc1c([C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)c(OS(O)(=O)=O)cc2oc3cc(OS(O)(=O)=O)c(OS(O)(=O)=O)cc3c(=O)c12 |r|
Show InChI InChI=1S/C19H18O32S7/c20-14-5-1-7(46-53(25,26)27)8(47-54(28,29)30)2-6(5)44-9-3-10(48-55(31,32)33)13(15(21)12(9)14)17-19(51-58(40,41)42)18(50-57(37,38)39)16(49-56(34,35)36)11(45-17)4-43-52(22,23)24/h1-3,11,16-19,21H,4H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t11-,16-,17+,18+,19+/m1/s1
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n/an/a 9.70E+5n/an/an/an/an/an/a



Universidade do Porto (CEQUIMED-UP)

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis


J Med Chem 54: 5373-84 (2011)


Article DOI: 10.1021/jm2006589
BindingDB Entry DOI: 10.7270/Q27P90HT
More data for this
Ligand-Target Pair