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Compile Data Set for Download or QSAR

Found 5 hits from Aoyama Gakuin University   
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
Prothrombin


(Homo sapiens (Human))
BDBM50003299
PNG
(CHEMBL469919)
Show SMILES [Na+].CC1(C)CCC[C@H]2[C@H]1CC[C@@]1(C)[C@@H]2CC\C(=C/OS([O-])(=O)=O)[C@@H]1CCc1ccoc1
Show InChI InChI=1S/C24H36O5S.Na/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);/q;+1/p-1/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
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PC sid
UniChem

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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003297
PNG
(CHEMBL474265)
Show SMILES C[N+](C)=C(N)N.CC1(C)CCC[C@H]2[C@H]1CC[C@@]1(C)[C@@H]2CC\C(=C/OS([O-])(=O)=O)[C@@H]1CCc1ccoc1
Show InChI InChI=1S/C24H36O5S.C3H9N3/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-6(2)3(4)5/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);1-2H3,(H3,4,5)/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
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UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003300
PNG
(CHEMBL444779)
Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.CC1(C)CCC[C@H]2[C@H]1CC[C@@]1(C)[C@@H]2CC\C(=C/OS([O-])(=O)=O)[C@@H]1CCc1ccoc1
Show InChI InChI=1S/C24H36O5S.C8H13N5O/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);4,8H,9H2,1-3H3/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003298
PNG
(HALISULPHATESODIUM | halisulphatesodium)
Show SMILES [Na+].C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@@H]1CCC[C@H]2C(C)(C)CCC[C@@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C30H48O6S.Na/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);/q;+1/p-1/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 35n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003296
PNG
(CHEMBL507385 | halisulphate1-methylherbipoline)
Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@@H]1CCC[C@H]2C(C)(C)CCC[C@@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C30H48O6S.C8H13N5O/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);4,8H,9H2,1-3H3/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>100n/an/an/an/an/an/a



Aoyama Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Nat Prod 61: 248-50 (1998)


Article DOI: 10.1021/np970376z
BindingDB Entry DOI: 10.7270/Q2P55Q04
More data for this
Ligand-Target Pair