BindingDB logo
myBDB logout

PubMed code 10397495

Compile data set for download or QSAR
Found 49 hits of Enzyme Inhibition Constant Data   
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))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 66n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078544
PNG
(3-[(3R,3aS,8aS)-1-Benzenesulfonyl-3-(4-carbamimido...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 74n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078554
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OC)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)20-10-8-9-18(15-20)19-13-14-22-21(16-19)17-24-26(22)23(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,23-24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t23-,24+,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078556
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)CC)c2c1
Show InChI InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 620n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 660n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078551
PNG
(CHEMBL46365 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-but...)
Show SMILES CCOP(=O)(OCC)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078553
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OC)c2c1
Show InChI InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078546
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3ccc(cc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-21-15-14-20(19-10-9-11-22(16-19)28(36)34(5-2)6-3)17-24(21)27(25)23(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t23-,25+,27+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078551
PNG
(CHEMBL46365 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-but...)
Show SMILES CCOP(=O)(OCC)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078557
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(C(=O)OCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078552
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)OCCCc3ccccc3)c2c1
Show InChI InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)29-16-10-15-26(22-29)27-19-20-28-24-32-34(31(28)23-27)30(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,30,32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t30-,32+,34+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078560
PNG
((1S,2R,4aR,6aS,6bS,7R,9aR,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES CC(C)=CC(=O)C[C@@H]1[C@@H]2[C@@H](C[C@]3(C)C4=CCC5[C@](C)(CC[C@@H](OC(C)=O)[C@@]5(C)C(O)=O)C4CC[C@@]23C)OC1=O
Show InChI InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21?,23-,24?,25-,26-,29-,30+,31-,32+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078547
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3CCCCCc3ccccc3)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)31-18-13-17-28(24-31)29-21-22-30-26-34-36(33(30)25-29)32(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,32,34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t32-,34+,36+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078548
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(CCCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078549
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-6-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-22-17-20(19-10-9-11-21(16-19)28(36)34(5-2)6-3)14-15-23(22)27(25)24(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,24-25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t24-,25+,27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078556
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)CC)c2c1
Show InChI InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 8.30E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078548
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(CCCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 8.40E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078558
PNG
(5-[(3R,3aS,8aS)-2-Oxo-1-(5-phenyl-pentyl)-1,2,3,3a...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)N(CCCCCc2ccccc2)C1=O
Show InChI InChI=1S/C27H35N3O/c28-25(29)17-9-8-16-23-26-22-15-7-6-14-21(22)19-24(26)30(27(23)31)18-10-2-5-13-20-11-3-1-4-12-20/h1,3-4,6-7,11-12,14-15,23-24,26H,2,5,8-10,13,16-19H2,(H3,28,29)/t23-,24+,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 9.70E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078556
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)CC)c2c1
Show InChI InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078555
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)N(C)C)c2c1
Show InChI InChI=1S/C30H39N5O3/c1-5-34(6-2)28(36)22-11-9-10-19(16-22)20-14-15-21-18-25-27(24(21)17-20)23(12-7-8-13-26(31)32)29(37)35(25)30(38)33(3)4/h9-11,14-17,23,25,27H,5-8,12-13,18H2,1-4H3,(H3,31,32)/t23-,25+,27+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078545
PNG
(Acetic acid (3R,3aS,8aS)-3-(4-carbamimidoyl-butyl)...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3COC(C)=O)c2c1
Show InChI InChI=1S/C30H38N4O4/c1-4-33(5-2)29(36)23-10-8-9-20(15-23)21-13-14-22-17-26-28(25(22)16-21)24(11-6-7-12-27(31)32)30(37)34(26)18-38-19(3)35/h8-10,13-16,24,26,28H,4-7,11-12,17-18H2,1-3H3,(H3,31,32)/t24-,26+,28+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078558
PNG
(5-[(3R,3aS,8aS)-2-Oxo-1-(5-phenyl-pentyl)-1,2,3,3a...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)N(CCCCCc2ccccc2)C1=O
Show InChI InChI=1S/C27H35N3O/c28-25(29)17-9-8-16-23-26-22-15-7-6-14-21(22)19-24(26)30(27(23)31)18-10-2-5-13-20-11-3-1-4-12-20/h1,3-4,6-7,11-12,14-15,23-24,26H,2,5,8-10,13,16-19H2,(H3,28,29)/t23-,24+,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078545
PNG
(Acetic acid (3R,3aS,8aS)-3-(4-carbamimidoyl-butyl)...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3COC(C)=O)c2c1
Show InChI InChI=1S/C30H38N4O4/c1-4-33(5-2)29(36)23-10-8-9-20(15-23)21-13-14-22-17-26-28(25(22)16-21)24(11-6-7-12-27(31)32)30(37)34(26)18-38-19(3)35/h8-10,13-16,24,26,28H,4-7,11-12,17-18H2,1-3H3,(H3,31,32)/t24-,26+,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078555
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)N(C)C)c2c1
Show InChI InChI=1S/C30H39N5O3/c1-5-34(6-2)28(36)22-11-9-10-19(16-22)20-14-15-21-18-25-27(24(21)17-20)23(12-7-8-13-26(31)32)29(37)35(25)30(38)33(3)4/h9-11,14-17,23,25,27H,5-8,12-13,18H2,1-4H3,(H3,31,32)/t23-,25+,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078555
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3C(=O)N(C)C)c2c1
Show InChI InChI=1S/C30H39N5O3/c1-5-34(6-2)28(36)22-11-9-10-19(16-22)20-14-15-21-18-25-27(24(21)17-20)23(12-7-8-13-26(31)32)29(37)35(25)30(38)33(3)4/h9-11,14-17,23,25,27H,5-8,12-13,18H2,1-4H3,(H3,31,32)/t23-,25+,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078551
PNG
(CHEMBL46365 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-but...)
Show SMILES CCOP(=O)(OCC)N1[C@H]2Cc3cc(ccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C31H43N4O5P/c1-5-34(6-2)30(36)23-13-11-12-21(18-23)22-16-17-25-24(19-22)20-27-29(25)26(14-9-10-15-28(32)33)31(37)35(27)41(38,39-7-3)40-8-4/h11-13,16-19,26-27,29H,5-10,14-15,20H2,1-4H3,(H3,32,33)/t26-,27+,29-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078548
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)N(CCCCCc1ccccc1)C(=O)[C@@H]3CCCCC(N)=N
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)30-18-13-17-28(24-30)29-21-22-32-31(25-29)26-34-36(32)33(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,33-34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t33-,34+,36-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078545
PNG
(Acetic acid (3R,3aS,8aS)-3-(4-carbamimidoyl-butyl)...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3COC(C)=O)c2c1
Show InChI InChI=1S/C30H38N4O4/c1-4-33(5-2)29(36)23-10-8-9-20(15-23)21-13-14-22-17-26-28(25(22)16-21)24(11-6-7-12-27(31)32)30(37)34(26)18-38-19(3)35/h8-10,13-16,24,26,28H,4-7,11-12,17-18H2,1-3H3,(H3,31,32)/t24-,26+,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.60E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078550
PNG
(CHEMBL295211 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-bu...)
Show SMILES COC(=O)CN1[C@H]2Cc3ccccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O
Show InChI InChI=1S/C19H25N3O3/c1-25-17(23)11-22-15-10-12-6-2-3-7-13(12)18(15)14(19(22)24)8-4-5-9-16(20)21/h2-3,6-7,14-15,18H,4-5,8-11H2,1H3,(H3,20,21)/t14-,15+,18-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.30E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078547
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3CCCCCc3ccccc3)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)31-18-13-17-28(24-31)29-21-22-30-26-34-36(33(30)25-29)32(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,32,34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t32-,34+,36+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078547
PNG
(3-[(3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-2-oxo-1-...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)-c1ccc2C[C@H]3[C@@H]([C@@H](CCCCC(N)=N)C(=O)N3CCCCCc3ccccc3)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)31-18-13-17-28(24-31)29-21-22-30-26-34-36(33(30)25-29)32(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,32,34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t32-,34+,36+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078546
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3ccc(cc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-21-15-14-20(19-10-9-11-22(16-19)28(36)34(5-2)6-3)17-24(21)27(25)23(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t23-,25+,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078546
PNG
((3R,3aS,8aS)-3-(4-Carbamimidoyl-butyl)-5-(3-diethy...)
Show SMILES CCNC(=O)N1[C@H]2Cc3ccc(cc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O)-c1cccc(c1)C(=O)N(CC)CC
Show InChI InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-21-15-14-20(19-10-9-11-22(16-19)28(36)34(5-2)6-3)17-24(21)27(25)23(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t23-,25+,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078558
PNG
(5-[(3R,3aS,8aS)-2-Oxo-1-(5-phenyl-pentyl)-1,2,3,3a...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)N(CCCCCc2ccccc2)C1=O
Show InChI InChI=1S/C27H35N3O/c28-25(29)17-9-8-16-23-26-22-15-7-6-14-21(22)19-24(26)30(27(23)31)18-10-2-5-13-20-11-3-1-4-12-20/h1,3-4,6-7,11-12,14-15,23-24,26H,2,5,8-10,13,16-19H2,(H3,28,29)/t23-,24+,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078559
PNG
(5-((3R,3aS,8aS)-2-Oxo-1,2,3,3a,8,8a-hexahydro-inde...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)NC1=O
Show InChI InChI=1S/C16H21N3O/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)19-16(12)20/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)(H,19,20)/t12-,13+,15-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078559
PNG
(5-((3R,3aS,8aS)-2-Oxo-1,2,3,3a,8,8a-hexahydro-inde...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)NC1=O
Show InChI InChI=1S/C16H21N3O/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)19-16(12)20/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)(H,19,20)/t12-,13+,15-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50078550
PNG
(CHEMBL295211 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-bu...)
Show SMILES COC(=O)CN1[C@H]2Cc3ccccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O
Show InChI InChI=1S/C19H25N3O3/c1-25-17(23)11-22-15-10-12-6-2-3-7-13(12)18(15)14(19(22)24)8-4-5-9-16(20)21/h2-3,6-7,14-15,18H,4-5,8-11H2,1H3,(H3,20,21)/t14-,15+,18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50078559
PNG
(5-((3R,3aS,8aS)-2-Oxo-1,2,3,3a,8,8a-hexahydro-inde...)
Show SMILES NC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)NC1=O
Show InChI InChI=1S/C16H21N3O/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)19-16(12)20/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)(H,19,20)/t12-,13+,15-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50078550
PNG
(CHEMBL295211 | [(3R,3aS,8aS)-3-(4-Carbamimidoyl-bu...)
Show SMILES COC(=O)CN1[C@H]2Cc3ccccc3[C@@H]2[C@@H](CCCCC(N)=N)C1=O
Show InChI InChI=1S/C19H25N3O3/c1-25-17(23)11-22-15-10-12-6-2-3-7-13(12)18(15)14(19(22)24)8-4-5-9-16(20)21/h2-3,6-7,14-15,18H,4-5,8-11H2,1H3,(H3,20,21)/t14-,15+,18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of activated Coagulation factor X


Bioorg Med Chem Lett 9: 1657-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00244-9
BindingDB Entry DOI: 10.7270/Q2VT1R8Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%