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Compile Data Set for Download or QSAR

Found 251 hits from Daiichi Sankyo Co., Ltd.   
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
Coagulation factor X


(Oryctolagus cuniculus)
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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1.74n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rabbit factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.85n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Rattus norvegicus (rat))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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8.77n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.54E+3n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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6.82E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant factor 7a/soluble tissue factor by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0400n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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n/an/a 0.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423675
PNG
(CHEMBL567396)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18-,19-,20-,21-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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n/an/a 0.700n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.700n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.800n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330382
PNG
(1'-{6-[5-(Pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1cccnc1
Show InChI InChI=1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
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n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255631
PNG
(CHEMBL516922 | N-[(1R,2R,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18+,20+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423681
PNG
(CHEMBL583324)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)N2CCc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C29H33ClFN3O5/c30-24-13-18(5-10-25(24)32-29(38)33-12-11-19-3-1-2-4-26(19)33)14-27(35)34-16-21(31)15-22(34)17-39-23-8-6-20(7-9-23)28(36)37/h1-5,10,13,20-23H,6-9,11-12,14-17H2,(H,32,38)(H,36,37)/t20-,21-,22-,23-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330382
PNG
(1'-{6-[5-(Pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1cccnc1
Show InChI InChI=1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50069631
PNG
(CHEMBL3402520)
Show SMILES CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)c(F)c1)c1ccc(Cl)nc1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N1CC2(CC2)NC[C@@H]1C
Show InChI InChI=1S/C33H36Cl2F2N6O2S/c1-17(2)26-27(30(45)41-15-21(36)12-24(41)29(44)42-16-33(9-10-33)39-13-18(42)3)46-31-40-32(4,20-6-8-25(35)38-14-20)28(43(26)31)19-5-7-22(34)23(37)11-19/h5-8,11,14,17-18,21,24,28,39H,9-10,12-13,15-16H2,1-4H3/t18-,21+,24-,28+,32-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay


Bioorg Med Chem 23: 2360-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.069
BindingDB Entry DOI: 10.7270/Q2668FV5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255577
PNG
(CHEMBL473243 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C28H35ClN6O4S/c1-34-9-8-21-24(15-34)40-27(33-21)26(37)32-22-13-16(28(38)35(2)10-11-39-3)4-6-20(22)31-25(36)23-14-17-12-18(29)5-7-19(17)30-23/h5,7,12,14,16,20,22,30H,4,6,8-11,13,15H2,1-3H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255205
PNG
(CHEMBL508906 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCCN(CCC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C30H39ClN6O3S/c1-4-11-37(12-5-2)30(40)18-6-8-22(33-27(38)25-16-19-14-20(31)7-9-21(19)32-25)24(15-18)34-28(39)29-35-23-10-13-36(3)17-26(23)41-29/h7,9,14,16,18,22,24,32H,4-6,8,10-13,15,17H2,1-3H3,(H,33,38)(H,34,39)/t18-,22-,24+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50069632
PNG
(CHEMBL3402521)
Show SMILES CC[C@@H]1CNC2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)c(F)c3)[C@@](C)(N=C2S1)c1ccc(Cl)nc1
Show InChI InChI=1S/C34H38Cl2F2N6O2S/c1-5-22-15-40-34(10-11-34)17-43(22)30(45)25-13-21(37)16-42(25)31(46)28-27(18(2)3)44-29(19-6-8-23(35)24(38)12-19)33(4,41-32(44)47-28)20-7-9-26(36)39-14-20/h6-9,12,14,18,21-22,25,29,40H,5,10-11,13,15-17H2,1-4H3/t21-,22-,25+,29-,33+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay


Bioorg Med Chem 23: 2360-7 (2015)


Article DOI: 10.1016/j.bmc.2015.03.069
BindingDB Entry DOI: 10.7270/Q2668FV5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255207
PNG
(CHEMBL474459 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CN(CCO)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C27H33ClN6O4S/c1-33-8-7-20-23(14-33)39-26(32-20)25(37)31-21-12-15(27(38)34(2)9-10-35)3-5-19(21)30-24(36)22-13-16-11-17(28)4-6-18(16)29-22/h4,6,11,13,15,19,21,29,35H,3,5,7-10,12,14H2,1-2H3,(H,30,36)(H,31,37)/t15-,19-,21+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255159
PNG
(CHEMBL515569 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C27H33ClN6O3S/c1-4-34(3)27(37)15-5-7-19(30-24(35)22-13-16-11-17(28)6-8-18(16)29-22)21(12-15)31-25(36)26-32-20-9-10-33(2)14-23(20)38-26/h6,8,11,13,15,19,21,29H,4-5,7,9-10,12,14H2,1-3H3,(H,30,35)(H,31,36)/t15-,19-,21+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423680
PNG
(CHEMBL568265)
Show SMILES Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12
Show InChI InChI=1S/C30H33ClFN3O5/c1-34-16-24(23-4-2-3-5-27(23)34)29(37)33-26-11-6-18(12-25(26)31)13-28(36)35-15-20(32)14-21(35)17-40-22-9-7-19(8-10-22)30(38)39/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,33,37)(H,38,39)/t19-,20-,21-,22-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423678
PNG
(CHEMBL583429)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2nsc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C28H29ClFN3O5S/c29-22-11-16(5-10-23(22)31-27(35)26-21-3-1-2-4-24(21)39-32-26)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)28(36)37/h1-5,10-11,17-20H,6-9,12-15H2,(H,31,35)(H,36,37)/t17-,18-,19-,20-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423679
PNG
(CHEMBL566091)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)N2CCc3ccccc23)cc1F
Show InChI InChI=1S/C29H32ClF2N3O5/c30-23-11-19(24(32)14-25(23)33-29(39)34-10-9-17-3-1-2-4-26(17)34)12-27(36)35-15-20(31)13-21(35)16-40-22-7-5-18(6-8-22)28(37)38/h1-4,11,14,18,20-22H,5-10,12-13,15-16H2,(H,33,39)(H,37,38)/t18-,20-,21-,22-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423661
PNG
(CHEMBL584081)
Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1
Show InChI InChI=1S/C28H30F3N3O5/c1-15-2-6-18(29)12-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)11-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,12,16,19-21H,3-4,7-8,10-11,13-14H2,1H3,(H,32,33)(H,36,37)/t16-,19-,20-,21-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50255892
PNG
(CHEMBL481501 | trans-4-(((2S,4S)-4-fluoro-1-(2-(2-...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1
Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19-,20-,21-,22-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423677
PNG
(CHEMBL585371)
Show SMILES CO[C@H]1C[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N(C1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F
Show InChI InChI=1S/C31H35ClFN3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-26(33)19(11-25(27)32)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)/t18-,20-,21-,22-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255204
PNG
(CHEMBL515895 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C28H35ClN6O3S/c1-4-35(5-2)28(38)16-6-8-20(31-25(36)23-14-17-12-18(29)7-9-19(17)30-23)22(13-16)32-26(37)27-33-21-10-11-34(3)15-24(21)39-27/h7,9,12,14,16,20,22,30H,4-6,8,10-11,13,15H2,1-3H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330383
PNG
(1'-{6-[5-(Pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccn1
Show InChI InChI=1S/C25H24N6O2/c1-2-7-21-18(5-1)10-11-25(33-21)12-15-31(16-13-25)22-9-8-20(27-28-22)24-30-29-23(32-24)17-19-6-3-4-14-26-19/h1-9,14H,10-13,15-17H2
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n/an/a 3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423676
PNG
(CHEMBL571944)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1
Show InChI InChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/t17-,19-,20-,21-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50255576
PNG
(CHEMBL516195 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C27H33ClN6O3S/c1-14(2)29-24(35)15-4-6-19(31-25(36)22-12-16-10-17(28)5-7-18(16)30-22)21(11-15)32-26(37)27-33-20-8-9-34(3)13-23(20)38-27/h5,7,10,12,14-15,19,21,30H,4,6,8-9,11,13H2,1-3H3,(H,29,35)(H,31,36)(H,32,37)/t15-,19-,21+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
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