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Compile Data Set for Download or QSAR

Found 685 hits with Last Name = 'wu' and Initial = 'n'   
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM189451
PNG
(US9174974, Example 39)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(O[C@H]3CCOC3)c(CN(C)C(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H36FN5O5/c1-19-12-22-4-6-27(19)20(2)17-44-34(42)39-25-14-23(31(29(35)15-25)45-26-9-11-43-18-26)16-40(3)33(41)30(22)38-24-5-7-28-21(13-24)8-10-37-32(28)36/h4-8,10,12-15,20,26,30,38H,9,11,16-18H2,1-3H3,(H2,36,37)(H,39,42)/t20-,26-,30?/s2
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189454
PNG
(US9174974, Example 38)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(O[C@@H]3CCOC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H36FN5O5/c1-19-12-22-4-6-27(19)20(2)17-44-34(42)39-25-14-23(31(29(35)15-25)45-26-9-11-43-18-26)16-40(3)33(41)30(22)38-24-5-7-28-21(13-24)8-10-37-32(28)36/h4-8,10,12-15,20,26,30,38H,9,11,16-18H2,1-3H3,(H2,36,37)(H,39,42)/t20-,26+,30+/s2
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189450
PNG
(US9174974, Example 36)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)C1(CC1)c1nnn[nH]1 |r|
Show InChI InChI=1/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/s2
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0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM189447
PNG
(US9174974, Example 33)
Show SMILES C[C@@H](CO)Oc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H36FN5O5/c1-18-11-22-5-7-26(18)19(2)17-43-33(42)38-25-13-23(30(28(34)14-25)44-20(3)16-40)15-39(4)32(41)29(22)37-24-6-8-27-21(12-24)9-10-36-31(27)35/h5-14,19-20,29,37,40H,15-17H2,1-4H3,(H2,35,36)(H,38,42)/t19-,20-,29+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189448
PNG
(US9174974, Example 34)
Show SMILES CC(C)S(=O)(=O)c1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3cc4ccnc(N)c4cc3F)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H35F2N5O5S/c1-17(2)46(43,44)30-22-11-23(13-27(30)35)38-33(42)45-16-19(4)24-7-6-21(10-18(24)3)29(32(41)40(5)15-22)39-28-12-20-8-9-37-31(36)25(20)14-26(28)34/h6-14,17,19,29,39H,15-16H2,1-5H3,(H2,36,37)(H,38,42)/t19-,29+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144281
PNG
(CHEMBL63309 | N-Methyl-4-[(8-phenethyl-8-aza-bicyc...)
Show SMILES [#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]-c1ccccc1)\c1ccccc1
Show InChI InChI=1S/C30H32N2O/c1-31-30(33)25-14-12-24(13-15-25)29(23-10-6-3-7-11-23)26-20-27-16-17-28(21-26)32(27)19-18-22-8-4-2-5-9-22/h2-15,27-28H,16-21H2,1H3,(H,31,33)
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0.140n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189453
PNG
(US9174974, Example 37)
Show SMILES COC[C@H](C)Oc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-44-34(42)39-26-14-24(31(29(35)15-26)45-21(3)18-43-5)16-40(4)33(41)30(23)38-25-7-9-28-22(13-25)10-11-37-32(28)36/h6-15,20-21,30,38H,16-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,21-,30+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189449
PNG
(US9174974, Example 35)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OCCN3CCCC3=O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C36H39FN6O5/c1-21-15-24-6-8-28(21)22(2)20-48-36(46)41-27-17-25(33(30(37)18-27)47-14-13-43-12-4-5-31(43)44)19-42(3)35(45)32(24)40-26-7-9-29-23(16-26)10-11-39-34(29)38/h6-11,15-18,22,32,40H,4-5,12-14,19-20H2,1-3H3,(H2,38,39)(H,41,46)/t22-,32+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189446
PNG
(US9174974, Example 32)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OC(CF)CF)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C33H34F3N5O4/c1-18-10-21-4-6-26(18)19(2)17-44-33(43)40-24-12-22(30(28(36)13-24)45-25(14-34)15-35)16-41(3)32(42)29(21)39-23-5-7-27-20(11-23)8-9-38-31(27)37/h4-13,19,25,29,39H,14-17H2,1-3H3,(H2,37,38)(H,40,43)/t19-,29+/s2
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144284
PNG
(CHEMBL68412 | N-Ethyl-4-[(3-hydroxy-phenyl)-(8-thi...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1cccs1)\c1cccc(-[#8])c1
Show InChI InChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32)
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0.152n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/s2
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189443
PNG
(US9174974, Example 29)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H33F2N5O5S/c1-17-10-20-4-7-24(17)18(2)16-45-33(42)38-22-11-21(30(27(35)13-22)46(43,44)23-5-6-23)15-40(3)32(41)29(20)39-28-12-19-8-9-37-31(36)25(19)14-26(28)34/h4,7-14,18,23,29,39H,5-6,15-16H2,1-3H3,(H2,36,37)(H,38,42)/t18-,29+/s2
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189444
PNG
(US9174974, Example 30)
Show SMILES C[C@H](CO)Oc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H36FN5O5/c1-18-11-22-5-7-26(18)19(2)17-43-33(42)38-25-13-23(30(28(34)14-25)44-20(3)16-40)15-39(4)32(41)29(22)37-24-6-8-27-21(12-24)9-10-36-31(27)35/h5-14,19-20,29,37,40H,15-17H2,1-4H3,(H2,35,36)(H,38,42)/t19-,20+,29+/s2
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/s2
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189452
PNG
(US9174974, Example 28)
Show SMILES COCCCOc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H38FN5O5/c1-20-14-23-6-8-27(20)21(2)19-45-34(42)39-26-16-24(31(29(35)17-26)44-13-5-12-43-4)18-40(3)33(41)30(23)38-25-7-9-28-22(15-25)10-11-37-32(28)36/h6-11,14-17,21,30,38H,5,12-13,18-19H2,1-4H3,(H2,36,37)(H,39,42)/t21-,30+/s2
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144275
PNG
(CHEMBL419621 | N-Ethyl-4-[(3-hydroxy-phenyl)-(8-ph...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1/[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]-c1ccccc1)\c1cccc(-[#8])c1
Show InChI InChI=1S/C31H34N2O2/c1-2-32-31(35)24-13-11-23(12-14-24)30(25-9-6-10-29(34)21-25)26-19-27-15-16-28(20-26)33(27)18-17-22-7-4-3-5-8-22/h3-14,21,27-28,34H,2,15-20H2,1H3,(H,32,35)
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0.222n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189441
PNG
(US9174974, Example 26)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/s2
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189442
PNG
(US9174974, Example 27)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(O[C@@H]3COC[C@@H]3O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H36FN5O6/c1-18-10-21-4-6-25(18)19(2)15-45-34(43)39-24-12-22(31(27(35)13-24)46-29-17-44-16-28(29)41)14-40(3)33(42)30(21)38-23-5-7-26-20(11-23)8-9-37-32(26)36/h4-13,19,28-30,38,41H,14-17H2,1-3H3,(H2,36,37)(H,39,43)/t19-,28-,29+,30+/s2
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189441
PNG
(US9174974, Example 26)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/s2
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144249
PNG
(CHEMBL302801 | N,N-Diethyl-4-{[(1S,5R)-8-phenethyl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C(=C1\C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)\c1ccccc1 |THB:22:21:14.15.20:17.18|
Show InChI InChI=1S/C33H38N2O/c1-3-34(4-2)33(36)28-17-15-27(16-18-28)32(26-13-9-6-10-14-26)29-23-30-19-20-31(24-29)35(30)22-21-25-11-7-5-8-12-25/h5-18,30-31H,3-4,19-24H2,1-2H3/b32-29-/t30-,31+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189440
PNG
(US9174974, Example 25)
Show SMILES COc1cc2[C@@H](Nc3cc4ccnc(N)c4cc3F)C(=O)N(C)Cc3cc(NC(=O)OC[C@H](C)c1cc2F)ccc3S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H33F2N5O6S/c1-17-16-46-33(42)38-20-4-7-29(47(43,44)21-5-6-21)19(10-20)15-40(2)32(41)30(24-14-28(45-3)22(17)12-25(24)34)39-27-11-18-8-9-37-31(36)23(18)13-26(27)35/h4,7-14,17,21,30,39H,5-6,15-16H2,1-3H3,(H2,36,37)(H,38,42)/t17-,30+/s2
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0.25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144291
PNG
(CHEMBL67790 | N-Ethyl-4-[(4-hydroxy-phenyl)-(8-thi...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1/[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1cccs1)\c1ccc(-[#8])cc1
Show InChI InChI=1S/C28H30N2O2S/c1-2-29-28(32)21-7-5-19(6-8-21)27(20-9-13-25(31)14-10-20)22-16-23-11-12-24(17-22)30(23)18-26-4-3-15-33-26/h3-10,13-15,23-24,31H,2,11-12,16-18H2,1H3,(H,29,32)
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0.25n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144276
PNG
(CHEMBL63651 | N-Ethyl-4-{[(1S,5R)-8-phenethyl-8-az...)
Show SMILES CCNC(=O)c1ccc(cc1)C(=C1\C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)\c1ccccc1 |THB:20:19:12.18.13:15.16|
Show InChI InChI=1S/C31H34N2O/c1-2-32-31(34)26-15-13-25(14-16-26)30(24-11-7-4-8-12-24)27-21-28-17-18-29(22-27)33(28)20-19-23-9-5-3-6-10-23/h3-16,28-29H,2,17-22H2,1H3,(H,32,34)/b30-27-/t28-,29+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50191346
PNG
(CHEMBL3978562)
Show SMILES CCOP(O)(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C32H36N5O6P/c1-5-43-44(40,41)28-11-8-25-16-23(28)17-37(4)31(38)29(35-24-7-10-27-21(15-24)12-13-34-30(27)33)22-6-9-26(19(2)14-22)20(3)18-42-32(39)36-25/h6-16,20,29,35H,5,17-18H2,1-4H3,(H2,33,34)(H,36,39)(H,40,41)/t20-,29+/s2
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189439
PNG
(US9174974, Example 24)
Show SMILES CN1Cc2cc(NC(=O)OC[C@H](CF)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-19-13-21-3-8-27(19)23(16-34)18-44-33(41)38-25-5-10-29(45(42,43)26-6-7-26)22(15-25)17-39(2)32(40)30(21)37-24-4-9-28-20(14-24)11-12-36-31(28)35/h3-5,8-15,23,26,30,37H,6-7,16-18H2,1-2H3,(H2,35,36)(H,38,41)/t23-,30+/s2
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189438
PNG
(US9174974, Example 23)
Show SMILES CCN(Cc1nccs1)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C37H39N7O4S/c1-5-44(20-32-39-14-15-49-32)35(45)31-11-8-28-18-26(31)19-43(4)36(46)33(41-27-7-10-30-24(17-27)12-13-40-34(30)38)25-6-9-29(22(2)16-25)23(3)21-48-37(47)42-28/h6-18,23,33,41H,5,19-21H2,1-4H3,(H2,38,40)(H,42,47)/t23-,33+/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189437
PNG
(US9174974, Example 22)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C(C)(C)C |r|
Show InChI InChI=1/C34H39N5O5S/c1-20-15-23-7-10-27(20)21(2)19-44-33(41)38-26-9-12-29(45(42,43)34(3,4)5)24(17-26)18-39(6)32(40)30(23)37-25-8-11-28-22(16-25)13-14-36-31(28)35/h7-17,21,30,37H,18-19H2,1-6H3,(H2,35,36)(H,38,41)/t21-,30+/s2
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189436
PNG
(US9174974, Example 21)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OC[C@H](O)C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C35H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-46-35(44)40-26-14-24(32(29(36)15-26)45-18-30(42)21-4-5-21)16-41(3)34(43)31(23)39-25-7-9-28-22(13-25)10-11-38-33(28)37/h6-15,20-21,30-31,39,42H,4-5,16-18H2,1-3H3,(H2,37,38)(H,40,44)/t20-,30-,31+/s2
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0.340n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189435
PNG
(US9174974, Example 20)
Show SMILES CC(C)S(=O)(=O)c1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3cc(F)c4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H35F2N5O5S/c1-17(2)46(43,44)30-22-12-24(14-27(30)35)39-33(42)45-16-19(4)25-7-6-21(10-18(25)3)29(32(41)40(5)15-22)38-23-11-20-8-9-37-31(36)28(20)26(34)13-23/h6-14,17,19,29,38H,15-16H2,1-5H3,(H2,36,37)(H,39,42)/t19-,29+/s2
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0.360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144282
PNG
(4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-(3-...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1/[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]=[#6])\c1cccc(-[#8])c1
Show InChI InChI=1S/C26H30N2O2/c1-3-14-28-22-12-13-23(28)16-21(15-22)25(20-6-5-7-24(29)17-20)18-8-10-19(11-9-18)26(30)27-4-2/h3,5-11,17,22-23,29H,1,4,12-16H2,2H3,(H,27,30)
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0.384n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189434
PNG
(US9174974, Example 19)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-20-4-9-25(18)19(2)17-44-33(41)38-22-6-11-29(45(42,43)24-7-8-24)21(13-22)16-39(3)32(40)30(20)37-23-5-10-26-27(14-23)28(34)15-36-31(26)35/h4-6,9-15,19,24,30,37H,7-8,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189434
PNG
(US9174974, Example 19)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-20-4-9-25(18)19(2)17-44-33(41)38-22-6-11-29(45(42,43)24-7-8-24)21(13-22)16-39(3)32(40)30(20)37-23-5-10-26-27(14-23)28(34)15-36-31(26)35/h4-6,9-15,19,24,30,37H,7-8,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189433
PNG
(US9174974, Example 18)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OCC3(CC3)[N+]#[C-])c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C35H35FN6O4/c1-20-13-23-5-7-27(20)21(2)18-45-34(44)41-26-15-24(31(29(36)16-26)46-19-35(38-3)10-11-35)17-42(4)33(43)30(23)40-25-6-8-28-22(14-25)9-12-39-32(28)37/h5-9,12-16,21,30,40H,10-11,17-19H2,1-2,4H3,(H2,37,39)(H,41,44)/t21-,30+/s2
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0.440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189432
PNG
(US9174974, Example 17)
Show SMILES C[C@H](O)COc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H36FN5O5/c1-18-11-22-5-7-26(18)19(2)16-44-33(42)38-25-13-23(30(28(34)14-25)43-17-20(3)40)15-39(4)32(41)29(22)37-24-6-8-27-21(12-24)9-10-36-31(27)35/h5-14,19-20,29,37,40H,15-17H2,1-4H3,(H2,35,36)(H,38,42)/t19-,20-,29+/s2
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0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189431
PNG
(US9174974, Example 16)
Show SMILES CN1Cc2cc(NC(=O)OC[C@H](C(F)F)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H33F2N5O5S/c1-18-13-20-3-8-25(18)27(30(34)35)17-45-33(42)39-23-5-10-28(46(43,44)24-6-7-24)21(15-23)16-40(2)32(41)29(20)38-22-4-9-26-19(14-22)11-12-37-31(26)36/h3-5,8-15,24,27,29-30,38H,6-7,16-17H2,1-2H3,(H2,36,37)(H,39,42)/t27-,29+/s2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144273
PNG
(CHEMBL66741 | N-Ethyl-4-[(3-methoxy-phenyl)-(8-thi...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1cccs1)\c1cccc(-[#8]-[#6])c1
Show InChI InChI=1S/C29H32N2O2S/c1-3-30-29(32)21-11-9-20(10-12-21)28(22-6-4-7-26(18-22)33-2)23-16-24-13-14-25(17-23)31(24)19-27-8-5-15-34-27/h4-12,15,18,24-25H,3,13-14,16-17,19H2,1-2H3,(H,30,32)
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0.510n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189430
PNG
(US9174974, Example 15)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CC1)C(O)=O |r|
Show InChI InChI=1/C34H34FN5O5/c1-18-12-20-4-7-24(18)19(2)17-45-33(44)39-22-6-9-27(34(10-11-34)32(42)43)21(13-22)16-40(3)31(41)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,29+/s2
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189429
PNG
(US9174974, Example 14)
Show SMILES CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C35H40N6O4/c1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27/h8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44)/t22-,31+/s2
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0.570n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189429
PNG
(US9174974, Example 14)
Show SMILES CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C35H40N6O4/c1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27/h8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44)/t22-,31+/s2
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0.570n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189427
PNG
(US9174974, Example 12)
Show SMILES CCOP(=O)(OCC)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/s2
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0.610n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189428
PNG
(US9174974, Example 13)
Show SMILES CC[C@@H](C(O)=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H36FN5O5/c1-5-24(33(42)43)26-10-7-22-13-21(26)16-40(4)32(41)30(38-23-8-11-27-28(14-23)29(35)15-37-31(27)36)20-6-9-25(18(2)12-20)19(3)17-45-34(44)39-22/h6-15,19,24,30,38H,5,16-17H2,1-4H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,24+,30+/s2
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0.610n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189427
PNG
(US9174974, Example 12)
Show SMILES CCOP(=O)(OCC)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/s2
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0.620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144271
PNG
(CHEMBL67289 | N-Ethyl-4-[(3-methoxy-phenyl)-(8-phe...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1/[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]-c1ccccc1)\c1cccc(-[#8]-[#6])c1
Show InChI InChI=1S/C32H36N2O2/c1-3-33-32(35)25-14-12-24(13-15-25)31(26-10-7-11-30(22-26)36-2)27-20-28-16-17-29(21-27)34(28)19-18-23-8-5-4-6-9-23/h4-15,22,28-29H,3,16-21H2,1-2H3,(H,33,35)
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0.654n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189426
PNG
(US9174974, Example 11)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(c(CN(C)C(=O)[C@H](Nc3cc(F)c4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H33F2N5O5S/c1-17-10-20-4-7-25(17)18(2)16-45-33(42)39-23-12-21(30(27(35)14-23)46(43,44)24-5-6-24)15-40(3)32(41)29(20)38-22-11-19-8-9-37-31(36)28(19)26(34)13-22/h4,7-14,18,24,29,38H,5-6,15-16H2,1-3H3,(H2,36,37)(H,39,42)/t18-,29+/s2
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0.660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50144284
PNG
(CHEMBL68412 | N-Ethyl-4-[(3-hydroxy-phenyl)-(8-thi...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1cccs1)\c1cccc(-[#8])c1
Show InChI InChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32)
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0.664n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor mu 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144293
PNG
(CHEMBL67240 | N-Ethyl-4-{(3-methoxy-phenyl)-[8-(3-...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6])\c1cccc(-[#8]-[#6])c1
Show InChI InChI=1S/C29H36N2O2/c1-5-30-29(32)22-11-9-21(10-12-22)28(23-7-6-8-27(19-23)33-4)24-17-25-13-14-26(18-24)31(25)16-15-20(2)3/h6-12,15,19,25-26H,5,13-14,16-18H2,1-4H3,(H,30,32)
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0.720n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144266
PNG
(CHEMBL291357 | N-Ethyl-4-[phenyl-(8-pyridin-2-ylme...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1/[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1ccccn1)\c1ccccc1
Show InChI InChI=1S/C29H31N3O/c1-2-30-29(33)23-13-11-22(12-14-23)28(21-8-4-3-5-9-21)24-18-26-15-16-27(19-24)32(26)20-25-10-6-7-17-31-25/h3-14,17,26-27H,2,15-16,18-20H2,1H3,(H,30,33)
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0.860n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189425
PNG
(US9174974, Example 10)
Show SMILES C[C@H]1COC(=O)Nc2ccc([C@@H](CC(F)F)C(O)=O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H34F3N5O5/c1-17-10-19-4-7-23(17)18(2)16-47-34(46)41-21-5-8-24(27(33(44)45)13-29(36)37)20(11-21)15-42(3)32(43)30(19)40-22-6-9-25-26(12-22)28(35)14-39-31(25)38/h4-12,14,18,27,29-30,40H,13,15-16H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t18-,27+,30+/s2
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US Patent
0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50144289
PNG
(4-[[8-(2-Chloro-benzyl)-8-aza-bicyclo[3.2.1]oct-3-...)
Show SMILES [#6]-[#6]-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=[#6]-1\[#6]-[#6]-2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-c1ccccc1Cl)\c1ccc(-[#8])cc1
Show InChI InChI=1S/C30H31ClN2O2/c1-2-32-30(35)22-9-7-20(8-10-22)29(21-11-15-27(34)16-12-21)24-17-25-13-14-26(18-24)33(25)19-23-5-3-4-6-28(23)31/h3-12,15-16,25-26,34H,2,13-14,17-19H2,1H3,(H,32,35)
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0.930n/an/an/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards opioid receptor delta 1


Bioorg Med Chem Lett 14: 2113-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.052
BindingDB Entry DOI: 10.7270/Q21J997Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189424
PNG
(US9174974, Example 9)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc(F)c4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-21-4-8-26(18)19(2)17-44-33(41)38-23-5-9-28(45(42,43)25-6-7-25)22(14-23)16-39(3)32(40)30(21)37-24-13-20-10-11-36-31(35)29(20)27(34)15-24/h4-5,8-15,19,25,30,37H,6-7,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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US Patent
1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
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