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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50036514   
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))
BDBM50369253
PNG
(CHEMBL1909451)
Show SMILES CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H]([C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](COS([O-])(=O)=O)[C@H](OC)[C@@H](OC)[C@@H]5NS([O-])(=O)=O)[C@@H](OC)[C@@H]4OC)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)[C@@H](OC)[C@@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](OC)[C@H]1NS([O-])(=O)=O
Show InChI InChI=1S/C37H64N2O50S8/c1-68-16-11(8-75-92(50,51)52)79-34(15(19(16)69-2)39-91(47,48)49)83-23-21(71-4)28(73-6)35(85-26(23)31(40)41)82-18-13(10-77-94(56,57)58)80-36(30(89-97(65,66)67)25(18)87-95(59,60)61)84-24-22(72-5)29(88-96(62,63)64)37(86-27(24)32(42)43)81-17-12(9-76-93(53,54)55)78-33(74-7)14(20(17)70-3)38-90(44,45)46/h11-30,33-39H,8-10H2,1-7H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-10/t11-,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,33+,34-,35-,36-,37-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Inhibition of Thrombin generation was determined


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50369254
PNG
(CHEMBL609990)
Show SMILES OC1OC(COS(=O)(=O)O[Na])C(OC2OC(C(OC3OC(COS(=O)(=O)O[Na])C(OC4OC(C(OC5OC(COS(=O)(=O)O[Na])C(O)C(O)C5NS(=O)(=O)O[Na])C(O)C4O)C([O-])=O)C(OS(=O)(=O)O[Na])C3OS(=O)(=O)O[Na])C(O)C2NS(=O)(=O)O[Na])C([O-])=O)C(O)C1NS(=O)(=O)O[Na]
Show InChI InChI=1S/C30H51N3O49S8.8Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;/q;8*+1/p-10
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Inhibition of Thrombin generation was determined


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens)
BDBM50369253
PNG
(CHEMBL1909451)
Show SMILES CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H]([C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](COS([O-])(=O)=O)[C@H](OC)[C@@H](OC)[C@@H]5NS([O-])(=O)=O)[C@@H](OC)[C@@H]4OC)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)[C@@H](OC)[C@@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](OC)[C@H]1NS([O-])(=O)=O
Show InChI InChI=1S/C37H64N2O50S8/c1-68-16-11(8-75-92(50,51)52)79-34(15(19(16)69-2)39-91(47,48)49)83-23-21(71-4)28(73-6)35(85-26(23)31(40)41)82-18-13(10-77-94(56,57)58)80-36(30(89-97(65,66)67)25(18)87-95(59,60)61)84-24-22(72-5)29(88-96(62,63)64)37(86-27(24)32(42)43)81-17-12(9-76-93(53,54)55)78-33(74-7)14(20(17)70-3)38-90(44,45)46/h11-30,33-39H,8-10H2,1-7H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-10/t11-,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,33+,34-,35-,36-,37-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 7n/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Dissociation constant for Antithrombin-III


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens)
BDBM50369254
PNG
(CHEMBL609990)
Show SMILES OC1OC(COS(=O)(=O)O[Na])C(OC2OC(C(OC3OC(COS(=O)(=O)O[Na])C(OC4OC(C(OC5OC(COS(=O)(=O)O[Na])C(O)C(O)C5NS(=O)(=O)O[Na])C(O)C4O)C([O-])=O)C(OS(=O)(=O)O[Na])C3OS(=O)(=O)O[Na])C(O)C2NS(=O)(=O)O[Na])C([O-])=O)C(O)C1NS(=O)(=O)O[Na]
Show InChI InChI=1S/C30H51N3O49S8.8Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;/q;8*+1/p-10
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 58n/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Dissociation constant for Antithrombin-III


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair