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Compile Data Set for Download or QSAR

Found 313 hits with Last Name = 'yamamoto' 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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable substrate cortisol concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50127501
PNG
(3-(4-Carbamimidoyl-2-{2-[4-(pyrrolidine-1-carbonyl...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OCCNC(=O)c2ccc(cc2)C(=O)N2CCCC2)c1
Show InChI InChI=1S/C24H26N4O6/c25-21(26)18-8-7-17(13-19(29)24(32)33)20(14-18)34-12-9-27-22(30)15-3-5-16(6-4-15)23(31)28-10-1-2-11-28/h3-8,14H,1-2,9-13H2,(H3,25,26)(H,27,30)(H,32,33)
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3n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127492
PNG
(4-[5-Carbamimidoyl-2-(2-carboxy-2-oxo-ethyl)-pheno...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)N[C@@H](COc1cc(ccc1CC(=O)C(O)=O)C(N)=N)CC(O)=O
Show InChI InChI=1S/C28H33N5O8/c1-16(29)33-10-8-22(9-11-33)41-21-6-4-17(5-7-21)27(37)32-20(14-25(35)36)15-40-24-13-19(26(30)31)3-2-18(24)12-23(34)28(38)39/h2-7,13,20,22,29H,8-12,14-15H2,1H3,(H3,30,31)(H,32,37)(H,35,36)(H,38,39)/t20-/m1/s1
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11n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127502
PNG
(4-[5-Carbamimidoyl-2-(2-carboxy-2-oxo-ethyl)-pheno...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OC[C@@H](CC(O)=O)NC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1
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18n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127495
PNG
(3-[4-Carbamimidoyl-2-(2-{4-[1-(1-imino-ethyl)-pipe...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cc(ccc1CC(=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C26H31N5O6/c1-16(27)31-11-8-21(9-12-31)37-20-6-4-17(5-7-20)25(33)30-10-13-36-23-15-19(24(28)29)3-2-18(23)14-22(32)26(34)35/h2-7,15,21,27H,8-14H2,1H3,(H3,28,29)(H,30,33)(H,34,35)
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20n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127504
PNG
(CHEMBL55770 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)c2ccc(cc2)C(=O)N2CCCC2)c1
Show InChI InChI=1S/C21H24N4O3/c22-19(23)17-4-3-5-18(14-17)28-13-10-24-20(26)15-6-8-16(9-7-15)21(27)25-11-1-2-12-25/h3-9,14H,1-2,10-13H2,(H3,22,23)(H,24,26)
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20n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127494
PNG
(3-(4-Carbamimidoyl-2-{2-[(3,4,5,6-tetrahydro-2H-[1...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C23H27N5O5/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32)
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21n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127498
PNG
(3-{4-Carbamimidoyl-2-[2-(4-carbamimidoyl-benzoylam...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCOc1cc(ccc1CC(=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H21N5O5/c21-17(22)11-1-3-12(4-2-11)19(27)25-7-8-30-16-10-14(18(23)24)6-5-13(16)9-15(26)20(28)29/h1-6,10H,7-9H2,(H3,21,22)(H3,23,24)(H,25,27)(H,28,29)
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26n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127503
PNG
(3-(4-Carbamimidoyl-benzoylamino)-4-(3-carbamimidoy...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](COc1cccc(c1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C19H21N5O4/c20-17(21)11-4-6-12(7-5-11)19(27)24-14(9-16(25)26)10-28-15-3-1-2-13(8-15)18(22)23/h1-8,14H,9-10H2,(H3,20,21)(H3,22,23)(H,24,27)(H,25,26)/t14-/m1/s1
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28n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127493
PNG
(3-(4-Carbamimidoyl-2-{2-[(3,4,5,6-tetrahydro-2H-[1...)
Show SMILES NC(=N)c1ccc(CCC(O)=O)c(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C23H29N5O4/c24-22(25)18-2-1-16(3-4-21(29)30)20(15-18)32-14-11-27-23(31)17-7-12-28(13-8-17)19-5-9-26-10-6-19/h1-2,5-6,9-10,15,17H,3-4,7-8,11-14H2,(H3,24,25)(H,27,31)(H,29,30)
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43n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127506
PNG
(3-(4-Carbamimidoyl-benzoylamino)-4-(3-carbamimidoy...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@H](COc1cccc(c1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C19H21N5O4/c20-17(21)11-4-6-12(7-5-11)19(27)24-14(9-16(25)26)10-28-15-3-1-2-13(8-15)18(22)23/h1-8,14H,9-10H2,(H3,20,21)(H3,22,23)(H,24,27)(H,25,26)/t14-/m0/s1
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170n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127496
PNG
(CHEMBL51796 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H29N5O3/c1-16(24)28-12-9-20(10-13-28)31-19-7-5-17(6-8-19)23(29)27-11-14-30-21-4-2-3-18(15-21)22(25)26/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26)(H,27,29)
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170n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127497
PNG
(4-Carbamimidoyl-N-[2-(3-carbamimidoyl-phenoxy)-eth...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCOc1cccc(c1)C(N)=N
Show InChI InChI=1S/C17H19N5O2/c18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21/h1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23)
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220n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127500
PNG
(3,4,5,6-Tetrahydro-2H-[1,4']bipyridinyl-4-carboxyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C20H25N5O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26)
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290n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127499
PNG
(3-[4-Carbamimidoyl-2-(2-{4-[1-(1-imino-ethyl)-pipe...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cc(ccc1CCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H33N5O5/c1-17(27)31-13-10-22(11-14-31)36-21-7-4-19(5-8-21)26(34)30-12-15-35-23-16-20(25(28)29)3-2-18(23)6-9-24(32)33/h2-5,7-8,16,22,27H,6,9-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)
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330n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248063
PNG
(SMY-540)
Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1/C26H31N3O3/c1-2-3-5-16-25(30)29-24(26(31)20-11-6-4-7-12-20)19-32-18-21-13-10-15-23(28-21)22-14-8-9-17-27-22/h4,6-15,17,24,26,31H,2-3,5,16,18-19H2,1H3,(H,29,30)/t24-,26+/s2
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1.30E+3 -34.9 800n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248061
PNG
(SMY-471)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COCc1cccc(n1)-c1ccccn1 |r|
Show InChI InChI=1/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/s2
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2.80E+3 -33.0 900n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50127505
PNG
(CHEMBL55364 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H17N3O2/c17-15(18)13-7-4-8-14(11-13)21-10-9-19-16(20)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,17,18)(H,19,20)
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2.80E+3n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X (fXa)


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Sphingomyelinase (SMase)


(Bacillus cereus)
BDBM248057
PNG
(RY221B-a)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC |r|
Show InChI InChI=1/C35H55N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-34(39)33(38-35(40)26-17-6-4-2)29-41-28-30-22-21-24-32(37-30)31-23-19-20-27-36-31/h18-25,27,33-34,39H,3-17,26,28-29H2,1-2H3,(H,38,40)/b25-18+/t33-,34+/s2
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5.20E+3 -31.4 1.20E+3n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...


J Enzyme Inhib Med Chem 29: 303-10 (2014)


BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127501
PNG
(3-(4-Carbamimidoyl-2-{2-[4-(pyrrolidine-1-carbonyl...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OCCNC(=O)c2ccc(cc2)C(=O)N2CCCC2)c1
Show InChI InChI=1S/C24H26N4O6/c25-21(26)18-8-7-17(13-19(29)24(32)33)20(14-18)34-12-9-27-22(30)15-3-5-16(6-4-15)23(31)28-10-1-2-11-28/h3-8,14H,1-2,9-13H2,(H3,25,26)(H,27,30)(H,32,33)
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2.40E+4n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127498
PNG
(3-{4-Carbamimidoyl-2-[2-(4-carbamimidoyl-benzoylam...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCOc1cc(ccc1CC(=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C20H21N5O5/c21-17(22)11-1-3-12(4-2-11)19(27)25-7-8-30-16-10-14(18(23)24)6-5-13(16)9-15(26)20(28)29/h1-6,10H,7-9H2,(H3,21,22)(H3,23,24)(H,25,27)(H,28,29)
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3.80E+4n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127495
PNG
(3-[4-Carbamimidoyl-2-(2-{4-[1-(1-imino-ethyl)-pipe...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cc(ccc1CC(=O)C(O)=O)C(N)=N
Show InChI InChI=1S/C26H31N5O6/c1-16(27)31-11-8-21(9-12-31)37-20-6-4-17(5-7-20)25(33)30-10-13-36-23-15-19(24(28)29)3-2-18(23)14-22(32)26(34)35/h2-7,15,21,27H,8-14H2,1H3,(H3,28,29)(H,30,33)(H,34,35)
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5.30E+4n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127504
PNG
(CHEMBL55770 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)c2ccc(cc2)C(=O)N2CCCC2)c1
Show InChI InChI=1S/C21H24N4O3/c22-19(23)17-4-3-5-18(14-17)28-13-10-24-20(26)15-6-8-16(9-7-15)21(27)25-11-1-2-12-25/h3-9,14H,1-2,10-13H2,(H3,22,23)(H,24,26)
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1.10E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127494
PNG
(3-(4-Carbamimidoyl-2-{2-[(3,4,5,6-tetrahydro-2H-[1...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C23H27N5O5/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32)
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1.40E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127496
PNG
(CHEMBL51796 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H29N5O3/c1-16(24)28-12-9-20(10-13-28)31-19-7-5-17(6-8-19)23(29)27-11-14-30-21-4-2-3-18(15-21)22(25)26/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26)(H,27,29)
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4.40E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127492
PNG
(4-[5-Carbamimidoyl-2-(2-carboxy-2-oxo-ethyl)-pheno...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)N[C@@H](COc1cc(ccc1CC(=O)C(O)=O)C(N)=N)CC(O)=O
Show InChI InChI=1S/C28H33N5O8/c1-16(29)33-10-8-22(9-11-33)41-21-6-4-17(5-7-21)27(37)32-20(14-25(35)36)15-40-24-13-19(26(30)31)3-2-18(24)12-23(34)28(38)39/h2-7,13,20,22,29H,8-12,14-15H2,1H3,(H3,30,31)(H,32,37)(H,35,36)(H,38,39)/t20-/m1/s1
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5.40E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127502
PNG
(4-[5-Carbamimidoyl-2-(2-carboxy-2-oxo-ethyl)-pheno...)
Show SMILES NC(=N)c1ccc(CC(=O)C(O)=O)c(OC[C@@H](CC(O)=O)NC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C25H29N5O7/c26-23(27)17-2-1-16(11-20(31)25(35)36)21(12-17)37-14-18(13-22(32)33)29-24(34)15-5-9-30(10-6-15)19-3-7-28-8-4-19/h1-4,7-8,12,15,18H,5-6,9-11,13-14H2,(H3,26,27)(H,29,34)(H,32,33)(H,35,36)/t18-/m1/s1
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6.80E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127497
PNG
(4-Carbamimidoyl-N-[2-(3-carbamimidoyl-phenoxy)-eth...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCOc1cccc(c1)C(N)=N
Show InChI InChI=1S/C17H19N5O2/c18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21/h1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23)
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7.10E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127505
PNG
(CHEMBL55364 | N-[2-(3-Carbamimidoyl-phenoxy)-ethyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H17N3O2/c17-15(18)13-7-4-8-14(11-13)21-10-9-19-16(20)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,17,18)(H,19,20)
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8.00E+5n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127500
PNG
(3,4,5,6-Tetrahydro-2H-[1,4']bipyridinyl-4-carboxyl...)
Show SMILES NC(=N)c1cccc(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C20H25N5O2/c21-19(22)16-2-1-3-18(14-16)27-13-10-24-20(26)15-6-11-25(12-7-15)17-4-8-23-9-5-17/h1-5,8-9,14-15H,6-7,10-13H2,(H3,21,22)(H,24,26)
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1.00E+6n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127493
PNG
(3-(4-Carbamimidoyl-2-{2-[(3,4,5,6-tetrahydro-2H-[1...)
Show SMILES NC(=N)c1ccc(CCC(O)=O)c(OCCNC(=O)C2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C23H29N5O4/c24-22(25)18-2-1-16(3-4-21(29)30)20(15-18)32-14-11-27-23(31)17-7-12-28(13-8-17)19-5-9-26-10-6-19/h1-2,5-6,9-10,15,17H,3-4,7-8,11-14H2,(H3,24,25)(H,27,31)(H,29,30)
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>1.50E+6n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127506
PNG
(3-(4-Carbamimidoyl-benzoylamino)-4-(3-carbamimidoy...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@H](COc1cccc(c1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C19H21N5O4/c20-17(21)11-4-6-12(7-5-11)19(27)24-14(9-16(25)26)10-28-15-3-1-2-13(8-15)18(22)23/h1-8,14H,9-10H2,(H3,20,21)(H3,22,23)(H,24,27)(H,25,26)/t14-/m0/s1
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>1.50E+6n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127503
PNG
(3-(4-Carbamimidoyl-benzoylamino)-4-(3-carbamimidoy...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](COc1cccc(c1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C19H21N5O4/c20-17(21)11-4-6-12(7-5-11)19(27)24-14(9-16(25)26)10-28-15-3-1-2-13(8-15)18(22)23/h1-8,14H,9-10H2,(H3,20,21)(H3,22,23)(H,24,27)(H,25,26)/t14-/m1/s1
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>1.50E+6n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50127499
PNG
(3-[4-Carbamimidoyl-2-(2-{4-[1-(1-imino-ethyl)-pipe...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCOc1cc(ccc1CCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H33N5O5/c1-17(27)31-13-10-22(11-14-31)36-21-7-4-19(5-8-21)26(34)30-12-15-35-23-16-20(25(28)29)3-2-18(23)6-9-24(32)33/h2-5,7-8,16,22,27H,6,9-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)
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>1.50E+6n/an/an/an/an/an/an/an/a



Ajinomoto Company Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 46: 1845-57 (2003)


Article DOI: 10.1021/jm020485x
BindingDB Entry DOI: 10.7270/Q2PZ586C
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130711
PNG
(US8822448, 23)
Show SMILES Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)NCC1(CCCCC1)N1CCOCC1
Show InChI InChI=1S/C28H37N5O4/c1-19-15-24-22(25-23(27(35)31-24)17-30-33(25)20-5-11-36-12-6-20)16-21(19)26(34)29-18-28(7-3-2-4-8-28)32-9-13-37-14-10-32/h15-17,20H,2-14,18H2,1H3,(H,29,34)(H,31,35)
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n/an/a 0.400n/an/an/an/a8.0n/a



Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (S1P2)


(Rattus norvegicus (Rat))
BDBM149710
PNG
(US8975409, Example 38)
Show SMILES CC(C)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(c1)C(=O)Oc1ccc(cc1)C(C)(C)C(O)=O
Show InChI InChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39)
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n/an/a 1n/an/an/an/a7.237



ONO Pharmaceutical Co., Ltd.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells overexpressing the human S1P2 gene were cultured in a Ham's F12 medium containing 10% fetal bovine serum (FBS), an ...


US Patent US8975409 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W60
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130738
PNG
(US8822448, 129)
Show SMILES CCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCCCOC)[C@H](C)C1 |r|
Show InChI InChI=1S/C28H39N5O4/c1-4-20-15-25-23(26-24(27(34)30-25)17-29-33(26)21-7-13-37-14-8-21)16-22(20)28(35)32-11-10-31(19(2)18-32)9-5-6-12-36-3/h15-17,19,21H,4-14,18H2,1-3H3,(H,30,34)/t19-/m1/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130781
PNG
(US8822448, 211)
Show SMILES C[C@H]1CN(CCN1CCC(F)(F)F)C(=O)c1cc2c3n(CC4CCC4)ncc3c(=O)[nH]c2cc1C |r|
Show InChI InChI=1S/C25H30F3N5O2/c1-15-10-21-19(22-20(23(34)30-21)12-29-33(22)14-17-4-3-5-17)11-18(15)24(35)32-9-8-31(16(2)13-32)7-6-25(26,27)28/h10-12,16-17H,3-9,13-14H2,1-2H3,(H,30,34)/t16-/m0/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130780
PNG
(US8822448, 210)
Show SMILES C[C@H]1CN(CCN1CCC(F)(F)F)C(=O)c1cc2c3n(CC4CC4)ncc3c(=O)[nH]c2cc1C |r|
Show InChI InChI=1S/C24H28F3N5O2/c1-14-9-20-18(21-19(22(33)29-20)11-28-32(21)13-16-3-4-16)10-17(14)23(34)31-8-7-30(15(2)12-31)6-5-24(25,26)27/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,29,33)/t15-/m0/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50263346
PNG
((3-(1-(4-fluorophenyl)cyclopropyl)-4-isopropyl-5-(...)
Show SMILES CC(C)n1c(nnc1C1(CC1)c1ccc(F)cc1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 2 (S1P2)


(Rattus norvegicus (Rat))
BDBM149709
PNG
(US8975409, Example 19)
Show SMILES CC(C)CC1(O)CN(C1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(C)(C)C(O)=O)c1
Show InChI InChI=1S/C30H33FN2O6/c1-19(2)16-30(37)17-33(18-30)28(36)32-22-13-25(15-26(14-22)39-24-11-7-21(31)8-12-24)38-23-9-5-20(6-10-23)29(3,4)27(34)35/h5-15,19,37H,16-18H2,1-4H3,(H,32,36)(H,34,35)
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n/an/a 1.70n/an/an/an/a7.237



ONO Pharmaceutical Co., Ltd.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells overexpressing the human S1P2 gene were cultured in a Ham's F12 medium containing 10% fetal bovine serum (FBS), an ...


US Patent US8975409 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W60
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130778
PNG
(US8822448, 207)
Show SMILES C[C@H]1CN(CCN1CCC(F)(F)F)C(=O)c1cc2c3n(ncc3c(=O)[nH]c2cc1C)C1CCOCC1 |r|
Show InChI InChI=1S/C25H30F3N5O3/c1-15-11-21-19(22-20(23(34)30-21)13-29-33(22)17-3-9-36-10-4-17)12-18(15)24(35)32-8-7-31(16(2)14-32)6-5-25(26,27)28/h11-13,16-17H,3-10,14H2,1-2H3,(H,30,34)/t16-/m0/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130779
PNG
(US8822448, 208)
Show SMILES C[C@H]1CN(CCN1CCC(F)(F)F)C(=O)c1cc2c3n(ncc3c(=O)[nH]c2cc1C)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C26H30F5N5O2/c1-15-11-21-19(12-18(15)24(38)35-10-9-34(16(2)14-35)8-7-26(29,30)31)22-20(23(37)33-21)13-32-36(22)17-3-5-25(27,28)6-4-17/h11-13,16-17H,3-10,14H2,1-2H3,(H,33,37)/t16-/m0/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130729
PNG
(US8822448, 94)
Show SMILES Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(CC1)OCC(F)F
Show InChI InChI=1S/C24H28F2N4O4/c1-14-10-20-18(11-17(14)24(32)29-6-2-16(3-7-29)34-13-21(25)26)22-19(23(31)28-20)12-27-30(22)15-4-8-33-9-5-15/h10-12,15-16,21H,2-9,13H2,1H3,(H,28,31)
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130794
PNG
(US8822448, 648)
Show SMILES COCCCN1CCN(C[C@@H]1C)C(=O)c1cc2c3n(CC4CCC4)ncc3c(=O)[nH]c2cc1C |r|
Show InChI InChI=1S/C26H35N5O3/c1-17-12-23-21(24-22(25(32)28-23)14-27-31(24)16-19-6-4-7-19)13-20(17)26(33)30-10-9-29(18(2)15-30)8-5-11-34-3/h12-14,18-19H,4-11,15-16H2,1-3H3,(H,28,32)/t18-/m0/s1
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130709
PNG
(US8822448, 17)
Show SMILES Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C26H28N6O3/c1-17-14-22-20(24-21(25(33)29-22)16-28-32(24)18-5-12-35-13-6-18)15-19(17)26(34)31-10-8-30(9-11-31)23-4-2-3-7-27-23/h2-4,7,14-16,18H,5-6,8-13H2,1H3,(H,29,33)
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Phosphodiesterase 9 (PDE9)


(Rattus norvegicus (Rat))
BDBM130710
PNG
(US8822448, 22)
Show SMILES Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(CC1)Oc1ccccn1
Show InChI InChI=1S/C27H29N5O4/c1-17-14-23-21(25-22(26(33)30-23)16-29-32(25)18-7-12-35-13-8-18)15-20(17)27(34)31-10-5-19(6-11-31)36-24-4-2-3-9-28-24/h2-4,9,14-16,18-19H,5-8,10-13H2,1H3,(H,30,33)
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Astellas Pharma Inc.

US Patent


Assay Description
The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...


US Patent US8822448 (2014)


BindingDB Entry DOI: 10.7270/Q2BK1B1J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM149712
PNG
(US8975409, Example 9)
Show SMILES CC(C)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(C)(C)C(O)=O)c1
Show InChI InChI=1S/C32H37FN2O6/c1-21(2)20-32(39)13-15-35(16-14-32)30(38)34-24-17-27(19-28(18-24)41-26-11-7-23(33)8-12-26)40-25-9-5-22(6-10-25)31(3,4)29(36)37/h5-12,17-19,21,39H,13-16,20H2,1-4H3,(H,34,38)(H,36,37)
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Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ...


Bioorg Med Chem Lett 26: 1209-13 (2016)


BindingDB Entry DOI: 10.7270/Q2ST7RQ6
More data for this
Ligand-Target Pair
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