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Compile Data Set for Download or QSAR

Found 2095 hits with Last Name = 'srivastava' and Initial = 's'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)


J Med Chem 45: 537-40 (2002)


Article DOI: 10.1021/jm010841w
BindingDB Entry DOI: 10.7270/Q2668DXN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50364921
PNG
(CHEMBL1950329)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1
Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
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0.560n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 22: 1619-24 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244317
PNG
(2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O2/c1-4-29(5-2)27(31)22-13-16-25-24(18-22)28-26(30(25)19-21-9-7-8-10-21)17-20-11-14-23(15-12-20)32-6-3/h11-16,18,21H,4-10,17,19H2,1-3H3
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1n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244316
PNG
(2-(4-ethoxybenzyl)-1-(cyclobutylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H33N3O2/c1-4-28(5-2)26(30)21-12-15-24-23(17-21)27-25(29(24)18-20-8-7-9-20)16-19-10-13-22(14-11-19)31-6-3/h10-15,17,20H,4-9,16,18H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157793
PNG
(6,7-didehydro-3,14-dihydroxy-1'17-dimethyl-4,5 alp...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c2CCCCc2n(C)c41)ccc5O
Show InChI InChI=1/C24H28N2O3/c1-25-10-9-23-19-13-7-8-17(27)21(19)29-22(23)20-15(12-24(23,28)18(25)11-13)14-5-3-4-6-16(14)26(20)2/h7-8,18,22,27-28H,3-6,9-12H2,1-2H3/t18?,22-,23-,24+/s2
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1.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157789
PNG
(17-cyclopropylmethyl-6-7-didehydro-3,14-dihydroxy-...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4CC1CC1)c56
Show InChI InChI=1/C28H34N2O3/c1-2-30-20-6-4-3-5-18(20)19-14-28(32)22-13-17-9-10-21(31)25-23(17)27(28,26(33-25)24(19)30)11-12-29(22)15-16-7-8-16/h9-10,16,22,26,31-32H,2-8,11-15H2,1H3/t22?,26-,27-,28+/s2
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1.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157797
PNG
(17-cyclopropylmethyl-6-7-didehydro-3,14-dihydroxy-...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CCc1ccccc1
Show InChI InChI=1/C34H38N2O3/c37-27-13-12-23-18-28-34(38)19-25-24-8-4-5-9-26(24)36(16-14-21-6-2-1-3-7-21)30(25)32-33(34,29(23)31(27)39-32)15-17-35(28)20-22-10-11-22/h1-3,6-7,12-13,22,28,32,37-38H,4-5,8-11,14-20H2/t28?,32-,33-,34+/s2
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1.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1
Show InChI InChI=1/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/s2
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1.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/s2
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2n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157792
PNG
(17-cyclopropylmethyl-6-7-didehydro-3,14-dihydroxy-...)
Show SMILES Cn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4CC1CC1)c56
Show InChI InChI=1S/C27H32N2O3/c1-28-19-5-3-2-4-17(19)18-13-27(31)21-12-16-8-9-20(30)24-22(16)26(27,25(32-24)23(18)28)10-11-29(21)14-15-6-7-15/h8-9,15,21,25,30-31H,2-7,10-14H2,1H3/t21?,25-,26-,27+/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1
Show InChI InChI=1/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/s2
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2.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50157798
PNG
(CHEMBL222597 | l',17-dicyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CC1
Show InChI InChI=1/C30H36N2O3/c33-23-10-9-19-13-24-30(34)14-21-20-3-1-2-4-22(20)32(16-18-7-8-18)26(21)28-29(30,25(19)27(23)35-28)11-12-31(24)15-17-5-6-17/h9-10,17-18,24,28,33-34H,1-8,11-16H2/t24?,28-,29-,30+/s2
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2.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50108791
PNG
(18-cyclopropylmethyl-5-phenyl-10-oxa-7,18-diazahex...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]cc(c1C[C@@]35O)-c1ccccc1
Show InChI InChI=1S/C28H28N2O3/c31-21-9-8-18-12-22-28(32)13-19-20(17-4-2-1-3-5-17)14-29-24(19)26-27(28,23(18)25(21)33-26)10-11-30(22)15-16-6-7-16/h1-5,8-9,14,16,22,26,29,31-32H,6-7,10-13,15H2/t22?,26-,27-,28+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)


J Med Chem 45: 537-40 (2002)


Article DOI: 10.1021/jm010841w
BindingDB Entry DOI: 10.7270/Q2668DXN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56
Show InChI InChI=1/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/s2
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2.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244319
PNG
(1-adamantan-1-ylmethyl-2-(4-ethoxy-benzyl)-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC23CC4CC(CC(C4)C2)C3)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H41N3O2/c1-4-34(5-2)31(36)26-9-12-29-28(17-26)33-30(16-22-7-10-27(11-8-22)37-6-3)35(29)21-32-18-23-13-24(19-32)15-25(14-23)20-32/h7-12,17,23-25H,4-6,13-16,18-21H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244060
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dipro...)
Show SMILES CCCN(CCC)C(=O)c1ccc2n(CC3CC3)c(Cc3ccc(OCC)cc3)nc2c1
Show InChI InChI=1S/C27H35N3O2/c1-4-15-29(16-5-2)27(31)22-11-14-25-24(18-22)28-26(30(25)19-21-7-8-21)17-20-9-12-23(13-10-20)32-6-3/h9-14,18,21H,4-8,15-17,19H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50384144
PNG
(CHEMBL2029719)
Show SMILES CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CCC(Cc3c2c1)C1CCOCC1
Show InChI InChI=1/C28H39N3O3/c1-3-31(14-4-5-27(32)29-22-8-9-22)28(33)21-7-11-26-24(18-21)23-17-20(6-10-25(23)30(26)2)19-12-15-34-16-13-19/h7,11,18-20,22H,3-6,8-10,12-17H2,1-2H3,(H,29,32)
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157795
PNG
((1S,2S,13R)-11-benzyl-22-(cyclopropylmethyl)-14-ox...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1Cc1ccccc1
Show InChI InChI=1/C33H36N2O3/c36-26-13-12-22-16-27-33(37)17-24-23-8-4-5-9-25(23)35(19-20-6-2-1-3-7-20)29(24)31-32(33,28(22)30(26)38-31)14-15-34(27)18-21-10-11-21/h1-3,6-7,12-13,21,27,31,36-37H,4-5,8-11,14-19H2/t27?,31-,32-,33+/s2
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2.90n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/s2
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2.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157800
PNG
((1S,2S,9R)-18-(cyclopropylmethyl)-7-ethyl-5-phenyl...)
Show SMILES CCn1cc(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4CC1CC1)c56)-c1ccccc1
Show InChI InChI=1/C30H32N2O3/c1-2-31-17-22(19-6-4-3-5-7-19)21-15-30(34)24-14-20-10-11-23(33)27-25(20)29(30,28(35-27)26(21)31)12-13-32(24)16-18-8-9-18/h3-7,10-11,17-18,24,28,33-34H,2,8-9,12-16H2,1H3/t24?,28-,29-,30+/s2
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3n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50364921
PNG
(CHEMBL1950329)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)N(C)S(=O)(=O)c2cccs2)nc1
Show InChI InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
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3n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 1619-24 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.124
BindingDB Entry DOI: 10.7270/Q24J0FJX
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157791
PNG
(1'-cyclohexylmethyl-17-cyclopropylmethyl-6-7-dideh...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1c(C[C@@]35O)c2CCCCc2n1CC1CCCCC1
Show InChI InChI=1/C33H42N2O3/c36-26-13-12-22-16-27-33(37)17-24-23-8-4-5-9-25(23)35(19-20-6-2-1-3-7-20)29(24)31-32(33,28(22)30(26)38-31)14-15-34(27)18-21-10-11-21/h12-13,20-21,27,31,36-37H,1-11,14-19H2/t27?,31-,32-,33+/s2
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3.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157801
PNG
((1S,2S,9R)-18-(cyclopropylmethyl)-7-methyl-5-pheny...)
Show SMILES Cn1cc(c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4CC1CC1)c56)-c1ccccc1
Show InChI InChI=1/C29H30N2O3/c1-30-16-21(18-5-3-2-4-6-18)20-14-29(33)23-13-19-9-10-22(32)26-24(19)28(29,27(34-26)25(20)30)11-12-31(23)15-17-7-8-17/h2-6,9-10,16-17,23,27,32-33H,7-8,11-15H2,1H3/t23?,27-,28-,29+/s2
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3.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244318
PNG
(2-(4-ethoxybenzyl)-1-(cyclohexylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
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3.70n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243706
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-p...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCOCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3
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3.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244140
PNG
(CHEMBL517283 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)CC(C)C)cc1
Show InChI InChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244214
PNG
(CHEMBL458142 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244277
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C25H31N3O2/c1-4-27(5-2)25(29)20-11-14-23-22(16-20)26-24(28(23)17-19-7-8-19)15-18-9-12-21(13-10-18)30-6-3/h9-14,16,19H,4-8,15,17H2,1-3H3
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4.10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157792
PNG
(17-cyclopropylmethyl-6-7-didehydro-3,14-dihydroxy-...)
Show SMILES Cn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4CC1CC1)c56
Show InChI InChI=1S/C27H32N2O3/c1-28-19-5-3-2-4-17(19)18-13-27(31)21-12-16-8-9-20(30)24-22(16)26(27,25(32-24)23(18)28)10-11-29(21)14-15-6-7-15/h8-9,15,21,25,30-31H,2-7,10-14H2,1H3/t21?,25-,26-,27+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50157790
PNG
(1'-cyclohexylmethyl-6,7-didehydro-3,14-dihydroxy-4...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c2CCCCc2n(CC2CCCCC2)c41)ccc5O
Show InChI InChI=1/C30H38N2O3/c1-31-14-13-29-25-19-11-12-23(33)27(25)35-28(29)26-21(16-30(29,34)24(31)15-19)20-9-5-6-10-22(20)32(26)17-18-7-3-2-4-8-18/h11-12,18,24,28,33-34H,2-10,13-17H2,1H3/t24?,28-,29-,30+/s2
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4.20n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50384161
PNG
(CHEMBL2029727)
Show SMILES CCN(CC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CC[C@H](Cc3c2c1)C1CCOCC1
Show InChI InChI=1/C26H35N3O3/c1-3-29(16-25(30)27-20-6-7-20)26(31)19-5-9-24-22(15-19)21-14-18(4-8-23(21)28(24)2)17-10-12-32-13-11-17/h5,9,15,17-18,20H,3-4,6-8,10-14,16H2,1-2H3,(H,27,30)/t18-/s2
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243961
PNG
(2-(4-isopropoxybenzyl)-N,N-diethyl-1-isopentyl-1H-...)
Show SMILES CCN(CC)C(=O)c1ccc2n(CCC(C)C)c(Cc3ccc(OC(C)C)cc3)nc2c1
Show InChI InChI=1S/C27H37N3O2/c1-7-29(8-2)27(31)22-11-14-25-24(18-22)28-26(30(25)16-15-19(3)4)17-21-9-12-23(13-10-21)32-20(5)6/h9-14,18-20H,7-8,15-17H2,1-6H3
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4.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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4.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244010
PNG
(2-(4-phenoxybenzyl)-N,N-diethyl-1-isopentyl-1H-ben...)
Show SMILES CCN(CC)C(=O)c1ccc2n(CCC(C)C)c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C30H35N3O2/c1-5-32(6-2)30(34)24-14-17-28-27(21-24)31-29(33(28)19-18-22(3)4)20-23-12-15-26(16-13-23)35-25-10-8-7-9-11-25/h7-17,21-22H,5-6,18-20H2,1-4H3
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4.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM170412
PNG
(US9079929, 108)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c(OC4CCNCC4)cccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C32H29ClFN7O5/c33-25-9-10-26(41-18-36-38-39-41)24(29(25)34)8-11-28(42)40-17-14-22-23(2-1-3-27(22)46-21-12-15-35-16-13-21)30(40)31(43)37-20-6-4-19(5-7-20)32(44)45/h1-11,18,21,30,35H,12-17H2,(H,37,43)(H,44,45)/b11-8+
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US Patent
<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US9079929 (2015)


BindingDB Entry DOI: 10.7270/Q28P5Z82
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM170413
PNG
(US9079929, 132)
Show SMILES CN(C)CCOc1cccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C31H29ClFN7O5/c1-38(2)16-17-45-26-5-3-4-22-21(26)14-15-39(29(22)30(42)35-20-8-6-19(7-9-20)31(43)44)27(41)13-10-23-25(40-18-34-36-37-40)12-11-24(32)28(23)33/h3-13,18,29H,14-17H2,1-2H3,(H,35,42)(H,43,44)/b13-10+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US9079929 (2015)


BindingDB Entry DOI: 10.7270/Q28P5Z82
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161058
PNG
(US9108951, 28 | US9394276, 28 | US9725435, 28)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2ccnc3N2CCOCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C30H26ClFN8O5/c31-23-6-7-24(40-17-34-36-37-40)22(26(23)32)5-8-25(41)39-12-10-21-20(9-11-33-28(21)38-13-15-45-16-14-38)27(39)29(42)35-19-3-1-18(2-4-19)30(43)44/h1-9,11,17,27H,10,12-16H2,(H,35,42)(H,43,44)/b8-5+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9725435 (2017)


Article DOI: 10.1021/jm0494826
BindingDB Entry DOI: 10.7270/Q2Q52RQ4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161057
PNG
(US9108951, 23 | US9394276, 23 | US9725435, 23)
Show SMILES NC(=O)c1ccc(cc1)-c1nccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc2cn[nH]c2c1
Show InChI InChI=1/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48)/b10-7+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9725435 (2017)


Article DOI: 10.1021/jm0494826
BindingDB Entry DOI: 10.7270/Q2Q52RQ4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161055
PNG
(US9108951, 10 | US9394276, 10 | US9725435, 10)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/s2
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9725435 (2017)


Article DOI: 10.1021/jm0494826
BindingDB Entry DOI: 10.7270/Q2Q52RQ4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349993
PNG
((E)-4-(2-(3-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-yl...)
Show SMILES CCOC(=O)c1cc(C)n(n1)-c1cccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C34H28ClFN8O6/c1-3-50-34(49)26-17-19(2)44(39-26)28-6-4-5-23-22(28)15-16-42(31(23)32(46)38-21-9-7-20(8-10-21)33(47)48)29(45)14-11-24-27(43-18-37-40-41-43)13-12-25(35)30(24)36/h4-14,17-18,31H,3,15-16H2,1-2H3,(H,38,46)(H,47,48)/b14-11+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US10208021 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2N018P5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349992
PNG
(4-((S)-2-((E)-3-(3-Chloro-2-fluoro-6-(1H-tetrazol-...)
Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C33H32ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31+/s2
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US10208021 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2N018P5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349991
PNG
(4-((R)-2-((E)-3-(3-Chloro-2-fluoro-6-(1H-tetrazol-...)
Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2[C@@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C33H32ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31-/s2
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US10208021 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2N018P5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349990
PNG
(4-((R)-2-((E)-3-(3-Chloro-2-fluoro-6-(1H-tetrazol-...)
Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2[C@@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C33H32ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31+/s2
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US10208021 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2N018P5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349988
PNG
(4-((S)-2-((E)-3-(3-Chloro-2-fluoro-6-(1H-tetrazol-...)
Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C33H32ClFN8O4/c1-40(2)22-14-16-41(18-22)27-5-3-4-24-23(27)15-17-42(31(24)32(45)37-21-8-6-20(7-9-21)33(46)47)29(44)13-10-25-28(43-19-36-38-39-43)12-11-26(34)30(25)35/h3-13,19,22,31H,14-18H2,1-2H3,(H,37,45)(H,46,47)/b13-10+/t22-,31-/s2
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US10208021 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2N018P5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM170418
PNG
(US9079929, 173)
Show SMILES Cn1nccc1-c1cccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C31H24ClFN8O4/c1-39-25(13-15-35-39)21-3-2-4-22-20(21)14-16-40(29(22)30(43)36-19-7-5-18(6-8-19)31(44)45)27(42)12-9-23-26(41-17-34-37-38-41)11-10-24(32)28(23)33/h2-13,15,17,29H,14,16H2,1H3,(H,36,43)(H,44,45)/b12-9+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US9079929 (2015)


BindingDB Entry DOI: 10.7270/Q28P5Z82
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM170432
PNG
(US9079929, 191)
Show SMILES CN(C)c1ccc(cn1)-c1cccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1/C34H28ClFN8O4/c1-42(2)29-14-8-21(18-37-29)23-4-3-5-25-24(23)16-17-43(32(25)33(46)39-22-9-6-20(7-10-22)34(47)48)30(45)15-11-26-28(44-19-38-40-41-44)13-12-27(35)31(26)36/h3-15,18-19,32H,16-17H2,1-2H3,(H,39,46)(H,47,48)/b15-11+
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US9079929 (2015)


BindingDB Entry DOI: 10.7270/Q28P5Z82
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161055
PNG
(US9108951, 10 | US9394276, 10 | US9725435, 10)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/s2
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161057
PNG
(US9108951, 23 | US9394276, 23 | US9725435, 23)
Show SMILES NC(=O)c1ccc(cc1)-c1nccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc2cn[nH]c2c1
Show InChI InChI=1/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48)/b10-7+
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161058
PNG
(US9108951, 28 | US9394276, 28 | US9725435, 28)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2ccnc3N2CCOCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C30H26ClFN8O5/c31-23-6-7-24(40-17-34-36-37-40)22(26(23)32)5-8-25(41)39-12-10-21-20(9-11-33-28(21)38-13-15-45-16-14-38)27(39)29(42)35-19-3-1-18(2-4-19)30(43)44/h1-9,11,17,27H,10,12-16H2,(H,35,42)(H,43,44)/b8-5+
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
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