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Compile Data Set for Download or QSAR

Found 933 hits with Last Name = 'qi' and Initial = 'z'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305087
PNG
(21-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2cccc(c2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.56,-5.63,;4.9,-6.39,;3.56,-4.09,;-1.76,-4.11,;-3.07,-4.1,;-3.07,-5.66,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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22n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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76.9n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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117n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305089
PNG
(22-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccc(cc2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.57,-8.73,;3.58,-10.27,;4.91,-7.96,;-1.76,-4.11,;-3.01,-4.1,;-3.01,-5.72,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-27-22-17-6-9-20(32-2)23(22)34-24(27)25(33-3)10-11-26(27,21(28)14-17)19(15-25)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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674n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305085
PNG
(8alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccccc2)[C@]35C=C1)OC |r,wU:7.7,17.35,wD:13.13,12.18,26.32,19.22,c:33,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.17,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.22,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.91,-1.91,;-5.25,-5.76,;-3.91,-6.53,;-2.58,-5.76,;-1.25,-6.53,;-1.25,-8.07,;.08,-8.84,;1.42,-8.07,;1.41,-6.53,;.08,-5.76,;-2.58,-4.23,;-3.89,-4.21,;-3.89,-5.84,;-6.73,-6.21,;-7.07,-7.71,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-27-22-18-9-10-20(29-2)23(22)31-24(27)25(30-3)11-12-26(27,21(28)15-18)19(16-25)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305084
PNG
(7alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccccc1 |r,wU:7.7,17.20,wD:13.13,12.18,22.24,24.30,c:23,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.18,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.23,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.92,-1.91,;-5.25,-5.76,;-6.73,-6.21,;-7.08,-7.71,;-3.83,-5.78,;-3.95,-4.22,;-2.58,-4.23,;-2.58,-5.76,;-3.91,-6.54,;-3.91,-8.08,;-5.25,-8.84,;-5.25,-10.38,;-3.91,-11.15,;-2.57,-10.37,;-2.58,-8.83,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-26-22-18-9-10-20(29-2)23(22)31-24(26)27(30-3)12-11-25(26,21(28)15-18)16-19(27)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305084
PNG
(7alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccccc1 |r,wU:7.7,17.20,wD:13.13,12.18,22.24,24.30,c:23,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.18,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.23,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.92,-1.91,;-5.25,-5.76,;-6.73,-6.21,;-7.08,-7.71,;-3.83,-5.78,;-3.95,-4.22,;-2.58,-4.23,;-2.58,-5.76,;-3.91,-6.54,;-3.91,-8.08,;-5.25,-8.84,;-5.25,-10.38,;-3.91,-11.15,;-2.57,-10.37,;-2.58,-8.83,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-26-22-18-9-10-20(29-2)23(22)31-24(26)27(30-3)12-11-25(26,21(28)15-18)16-19(27)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305085
PNG
(8alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccccc2)[C@]35C=C1)OC |r,wU:7.7,17.35,wD:13.13,12.18,26.32,19.22,c:33,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.17,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.22,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.91,-1.91,;-5.25,-5.76,;-3.91,-6.53,;-2.58,-5.76,;-1.25,-6.53,;-1.25,-8.07,;.08,-8.84,;1.42,-8.07,;1.41,-6.53,;.08,-5.76,;-2.58,-4.23,;-3.89,-4.21,;-3.89,-5.84,;-6.73,-6.21,;-7.07,-7.71,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-27-22-18-9-10-20(29-2)23(22)31-24(27)25(30-3)11-12-26(27,21(28)15-18)19(16-25)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305086
PNG
(21-nitro-7alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1cccc(c1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.62,;-6.24,-13.85,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.28,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.94,;-4.9,-20.79,;-6.37,-21.24,;-6.72,-22.74,;-3.53,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.79,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.89,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.86,;-.88,-26.16,;-.88,-27.7,;.45,-25.39,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-26-22-17-7-8-20(32-2)23(22)34-24(26)27(33-3)10-9-25(26,21(28)14-17)15-19(27)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305087
PNG
(21-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2cccc(c2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.56,-5.63,;4.9,-6.39,;3.56,-4.09,;-1.76,-4.11,;-3.07,-4.1,;-3.07,-5.66,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305088
PNG
(22-nitro-7apha-phenyl-6alpha,14alpha-endo-Ethenote...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccc(cc1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.63,;-6.24,-13.86,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.29,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.95,;-4.9,-20.79,;-6.38,-21.24,;-6.72,-22.74,;-3.48,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.8,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.9,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.87,;-3.55,-27.73,;-4.88,-28.5,;-2.22,-28.49,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50305089
PNG
(22-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccc(cc2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.57,-8.73,;3.58,-10.27,;4.91,-7.96,;-1.76,-4.11,;-3.01,-4.1,;-3.01,-5.72,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-27-22-17-6-9-20(32-2)23(22)34-24(27)25(33-3)10-11-26(27,21(28)14-17)19(15-25)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305089
PNG
(22-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccc(cc2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.57,-8.73,;3.58,-10.27,;4.91,-7.96,;-1.76,-4.11,;-3.01,-4.1,;-3.01,-5.72,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-27-22-17-6-9-20(32-2)23(22)34-24(27)25(33-3)10-11-26(27,21(28)14-17)19(15-25)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305088
PNG
(22-nitro-7apha-phenyl-6alpha,14alpha-endo-Ethenote...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccc(cc1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.63,;-6.24,-13.86,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.29,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.95,;-4.9,-20.79,;-6.38,-21.24,;-6.72,-22.74,;-3.48,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.8,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.9,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.87,;-3.55,-27.73,;-4.88,-28.5,;-2.22,-28.49,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305086
PNG
(21-nitro-7alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1cccc(c1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.62,;-6.24,-13.85,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.28,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.94,;-4.9,-20.79,;-6.37,-21.24,;-6.72,-22.74,;-3.53,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.79,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.89,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.86,;-.88,-26.16,;-.88,-27.7,;.45,-25.39,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-26-22-17-7-8-20(32-2)23(22)34-24(26)27(33-3)10-9-25(26,21(28)14-17)15-19(27)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305085
PNG
(8alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2ccccc2)[C@]35C=C1)OC |r,wU:7.7,17.35,wD:13.13,12.18,26.32,19.22,c:33,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.17,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.22,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.91,-1.91,;-5.25,-5.76,;-3.91,-6.53,;-2.58,-5.76,;-1.25,-6.53,;-1.25,-8.07,;.08,-8.84,;1.42,-8.07,;1.41,-6.53,;.08,-5.76,;-2.58,-4.23,;-3.89,-4.21,;-3.89,-5.84,;-6.73,-6.21,;-7.07,-7.71,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-27-22-18-9-10-20(29-2)23(22)31-24(27)25(30-3)11-12-26(27,21(28)15-18)19(16-25)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305084
PNG
(7alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydro...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccccc1 |r,wU:7.7,17.20,wD:13.13,12.18,22.24,24.30,c:23,(-7.92,.41,;-6.59,1.18,;-5.24,.4,;-3.92,1.18,;-2.58,.41,;-2.58,-1.14,;-1.24,-1.9,;-1.24,-3.45,;.09,-4.23,;1.24,-5.25,;-1.05,-2.67,;-2.59,-2.67,;-3.91,-3.45,;-5.25,-4.22,;-6.03,-2.47,;-5.25,-1.14,;-3.92,-1.91,;-5.25,-5.76,;-6.73,-6.21,;-7.08,-7.71,;-3.83,-5.78,;-3.95,-4.22,;-2.58,-4.23,;-2.58,-5.76,;-3.91,-6.54,;-3.91,-8.08,;-5.25,-8.84,;-5.25,-10.38,;-3.91,-11.15,;-2.57,-10.37,;-2.58,-8.83,)|
Show InChI InChI=1S/C27H29NO3/c1-28-14-13-26-22-18-9-10-20(29-2)23(22)31-24(26)27(30-3)12-11-25(26,21(28)15-18)16-19(27)17-7-5-4-6-8-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305088
PNG
(22-nitro-7apha-phenyl-6alpha,14alpha-endo-Ethenote...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1ccc(cc1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.63,;-6.24,-13.86,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.29,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.95,;-4.9,-20.79,;-6.38,-21.24,;-6.72,-22.74,;-3.48,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.8,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.9,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.87,;-3.55,-27.73,;-4.88,-28.5,;-2.22,-28.49,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-13-12-26-22-17-6-9-20(32-2)23(22)34-24(26)27(33-3)11-10-25(26,21(28)14-17)15-19(27)16-4-7-18(8-5-16)29(30)31/h4-11,19,21,24H,12-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50305086
PNG
(21-nitro-7alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1cccc(c1)[N+]([O-])=O |r,wU:7.7,17.20,wD:12.18,22.24,24.30,13.13,c:23,(-7.57,-14.62,;-6.24,-13.85,;-4.89,-14.63,;-3.57,-13.86,;-2.23,-14.62,;-2.23,-16.17,;-.89,-16.94,;-.89,-18.49,;.44,-19.26,;1.59,-20.28,;-.7,-17.7,;-2.24,-17.7,;-3.56,-18.48,;-4.9,-19.25,;-5.68,-17.5,;-4.9,-16.17,;-3.56,-16.94,;-4.9,-20.79,;-6.37,-21.24,;-6.72,-22.74,;-3.53,-20.81,;-3.54,-19.25,;-2.23,-19.26,;-2.23,-20.79,;-3.56,-21.57,;-3.56,-23.11,;-4.9,-23.87,;-4.89,-25.41,;-3.56,-26.18,;-2.22,-25.4,;-2.23,-23.86,;-.88,-26.16,;-.88,-27.7,;.45,-25.39,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-26-22-17-7-8-20(32-2)23(22)34-24(26)27(33-3)10-9-25(26,21(28)14-17)15-19(27)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50305087
PNG
(21-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenot...)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(C[C@@H](c2cccc(c2)[N+]([O-])=O)[C@]35C=C1)OC |r,wU:7.7,17.38,wD:12.18,29.35,19.22,13.13,c:36,(-7.11,.52,;-5.77,1.29,;-4.43,.52,;-3.1,1.29,;-1.76,.53,;-1.76,-1.02,;-.42,-1.79,;-.42,-3.34,;.91,-4.11,;2.06,-5.14,;-.23,-2.55,;-1.77,-2.55,;-3.1,-3.33,;-4.43,-4.1,;-5.21,-2.35,;-4.43,-1.02,;-3.1,-1.8,;-4.44,-5.64,;-3.09,-6.42,;-1.76,-5.65,;-.43,-6.42,;-.43,-7.96,;.9,-8.73,;2.23,-7.96,;2.23,-6.41,;.9,-5.65,;3.56,-5.63,;4.9,-6.39,;3.56,-4.09,;-1.76,-4.11,;-3.07,-4.1,;-3.07,-5.66,;-5.91,-6.09,;-6.26,-7.59,)|
Show InChI InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21+,24-,25-,26+,27-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 20: 418-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.07.119
BindingDB Entry DOI: 10.7270/Q2BG2P4C
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356152
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(5-oxo-2-...)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.0690n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356096
PNG
(N-(2-((2,5-dioxoimidazolidin-1- yl)methyl)-4-pheny...)
PDB
MMDB

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n/an/a 0.0830n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356095
PNG
(US9815846, Compound 95)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.110n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356218
PNG
(US9815846, Compound 218)
PDB
MMDB

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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM364467
PNG
(US9862707, Example 41)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.160n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universitat Bonn





J Med Chem 48: 7688-707 (2005)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356058
PNG
(2-fluoro-N-(6-((2- methoxyacetamido)methyl)-2- phe...)
PDB
MMDB

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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356196
PNG
(US9815846, Compound 196)
PDB
MMDB

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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356098
PNG
(N-(6-((2,5-dioxoimidazolidin-1- yl)methyl)-2-pheny...)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.220n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356222
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(2-((2-ox...)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.220n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356059
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(6-((2- (...)
PDB
MMDB

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n/an/a 0.230n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356227
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(2-((5-ox...)
PDB
MMDB

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n/an/a 0.240n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356097
PNG
(N-(2-((2,4-dioxooxazolidin-3- yl)methyl)-4-phenylp...)
PDB
MMDB

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n/an/a 0.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356129
PNG
(US9815846, Compound 129)
PDB
MMDB

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n/an/a 0.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM364459
PNG
((R or S)-2-fluoro-N-[6-(1- hydroxyethyl)-2-phenyl-...)
PDB
MMDB

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n/an/a 0.25n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universitat Bonn





J Med Chem 48: 7688-707 (2005)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356144
PNG
(US9815846, Compound 144)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356172
PNG
(2-fluoro-N-(5-(2- hydroxypropan-2-yl)-6'-phenyl- [...)
PDB
MMDB

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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356178
PNG
(N-(5-(1-aminoethyl)-6'-phenyl- [2,3'-bipyridin]-5'...)
PDB
MMDB

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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356219
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(2-((2- o...)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.320n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109354
PNG
(CHEMBL3600949)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1/C185H291N55O58/c1-23-87(10)143(238-155(271)99(22)213-157(273)110(41-32-70-200-182(192)193)221-176(292)129(81-142(260)261)236-174(290)127(79-102-83-205-108-39-29-27-37-105(102)108)233-154(270)97(20)211-159(275)117(52-62-135(246)247)219-156(272)106(187)78-101-82-204-107-38-28-26-36-104(101)107)178(294)215-98(21)151(267)218-120(55-65-138(252)253)169(285)234-126(77-100-45-47-103(241)48-46-100)172(288)214-92(15)148(264)206-93(16)149(265)216-113(44-35-73-203-185(198)199)171(287)239-144(88(11)24-2)180(296)230-119(54-64-137(250)251)161(277)212-96(19)153(269)232-125(75-85(6)7)177(293)240-145(89(12)25-3)179(295)229-111(42-33-71-201-183(194)195)158(274)209-90(13)146(262)207-94(17)150(266)217-114(49-59-131(188)242)164(280)226-122(57-67-140(256)257)168(284)224-115(50-60-132(189)243)165(281)223-116(51-61-133(190)244)166(282)227-121(56-66-139(254)255)167(283)220-109(40-30-31-69-186)163(279)235-128(80-134(191)245)175(291)228-118(53-63-136(248)249)160(276)210-91(14)147(263)208-95(18)152(268)231-124(74-84(4)5)173(289)222-112(43-34-72-202-184(196)197)162(278)225-123(58-68-141(258)259)170(286)237-130(181(297)298)76-86(8)9/h26-29,36-39,45-48,82-99,106,109-130,143-145,204-205,241H,23-25,30-35,40-44,49-81,186-187H2,1-22H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H,206,264)(H,207,262)(H,208,263)(H,209,274)(H,210,276)(H,211,275)(H,212,277)(H,213,273)(H,214,288)(H,215,294)(H,216,265)(H,217,266)(H,218,267)(H,219,272)(H,220,283)(H,221,292)(H,222,289)(H,223,281)(H,224,284)(H,225,278)(H,226,280)(H,227,282)(H,228,291)(H,229,295)(H,230,296)(H,231,268)(H,232,269)(H,233,270)(H,234,285)(H,235,279)(H,236,290)(H,237,286)(H,238,271)(H,239,287)(H,240,293)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,297,298)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-/s2
PDB

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n/an/a 0.340n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356226
PNG
(N-(2-((2,4-dioxo-3,4- dihydropyrimidin-1(2H)- yl)m...)
PDB
MMDB

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n/an/a 0.350n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109364
PNG
(CHEMBL529902)
Show SMILES [H][C@](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1/C184H280N50O64S/c1-17-87(12)146(179(293)215-112(46-57-143(258)259)158(272)209-111(45-56-142(256)257)162(276)228-127(79-235)176(290)214-106(40-51-133(190)243)159(273)222-122(72-135(192)245)168(282)212-105(39-50-132(189)242)155(269)205-103(37-48-130(187)240)153(267)207-107(41-52-138(248)249)156(270)203-101(31-24-25-60-185)152(266)221-121(71-134(191)244)169(283)213-108(42-53-139(250)251)157(271)206-104(38-49-131(188)241)154(268)208-109(43-54-140(252)253)160(274)216-115(63-83(4)5)165(279)227-126(183(297)298)66-86(10)11)232-173(287)116(64-84(6)7)217-177(291)128(80-236)229-167(281)120(70-94-78-197-82-201-94)225-180(294)148(89(14)19-3)233-174(288)117(65-85(8)9)218-178(292)129(81-237)230-182(296)149(90(15)238)234-175(289)118(67-91-33-35-95(239)36-34-91)219-170(284)123(73-136(193)246)223-171(285)124(74-137(194)247)226-181(295)147(88(13)18-2)231-164(278)113(47-58-144(260)261)211-151(265)102(32-26-61-198-184(195)196)204-172(286)125(75-145(262)263)224-166(280)119(69-93-77-200-100-30-23-21-28-97(93)100)220-161(275)110(44-55-141(254)255)210-163(277)114(59-62-299-16)202-150(264)98(186)68-92-76-199-99-29-22-20-27-96(92)99/h20-23,27-30,33-36,76-78,82-90,98,101-129,146-149,199-200,235-239H,17-19,24-26,31-32,37-75,79-81,185-186H2,1-16H3,(H2,187,240)(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,244)(H2,192,245)(H2,193,246)(H2,194,247)(H,197,201)(H,202,264)(H,203,270)(H,204,286)(H,205,269)(H,206,271)(H,207,267)(H,208,268)(H,209,272)(H,210,277)(H,211,265)(H,212,282)(H,213,283)(H,214,290)(H,215,293)(H,216,274)(H,217,291)(H,218,292)(H,219,284)(H,220,275)(H,221,266)(H,222,273)(H,223,285)(H,224,280)(H,225,294)(H,226,295)(H,227,279)(H,228,276)(H,229,281)(H,230,296)(H,231,278)(H,232,287)(H,233,288)(H,234,289)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,297,298)(H4,195,196,198)/t87-,88-,89-,90+,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,146-,147-,148-,149-/s2
PDB

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n/an/a 0.350n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356215
PNG
(US9815846, Compound 215)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.360n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356161
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(5-oxo-2-...)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.380n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356068
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(2-((2- (...)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
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US Patent
n/an/a 0.400n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109363
PNG
(CHEMBL3600950)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1/C192H294N52O68S/c1-19-89(12)151(186(306)223-115(48-59-147(270)271)163(283)216-114(47-58-146(268)269)167(287)237-131(81-245)182(302)221-109(42-53-137(197)255)164(284)230-126(74-139(199)257)174(294)219-108(41-52-136(196)254)160(280)212-106(39-50-134(194)252)158(278)214-110(43-54-142(260)261)161(281)210-104(33-26-27-62-193)157(277)229-125(73-138(198)256)175(295)220-111(44-55-143(262)263)162(282)213-107(40-51-135(195)253)159(279)215-112(45-56-144(264)265)165(285)224-118(65-85(4)5)170(290)236-130(191(311)312)68-88(10)11)241-179(299)119(66-86(6)7)225-183(303)132(82-246)238-173(293)124(72-98-80-205-84-209-98)234-187(307)153(91(14)21-3)242-180(300)120(67-87(8)9)226-184(304)133(83-247)239-190(310)154(93(16)249)243-181(301)121(69-95-35-37-99(251)38-36-95)227-176(296)127(75-140(200)258)231-177(297)128(76-141(201)259)235-188(308)152(90(13)20-2)240-169(289)116(49-60-148(272)273)218-156(276)105(34-28-63-206-192(203)204)211-178(298)129(77-149(274)275)232-172(292)122(70-96-78-207-102-31-24-22-29-100(96)102)228-166(286)113(46-57-145(266)267)217-168(288)117(61-64-313-18)222-171(291)123(71-97-79-208-103-32-25-23-30-101(97)103)233-189(309)155(94(17)250)244-185(305)150(202)92(15)248/h22-25,29-32,35-38,78-80,84-94,104-133,150-155,207-208,245-251H,19-21,26-28,33-34,39-77,81-83,193,202H2,1-18H3,(H2,194,252)(H2,195,253)(H2,196,254)(H2,197,255)(H2,198,256)(H2,199,257)(H2,200,258)(H2,201,259)(H,205,209)(H,210,281)(H,211,298)(H,212,280)(H,213,282)(H,214,278)(H,215,279)(H,216,283)(H,217,288)(H,218,276)(H,219,294)(H,220,295)(H,221,302)(H,222,291)(H,223,306)(H,224,285)(H,225,303)(H,226,304)(H,227,296)(H,228,286)(H,229,277)(H,230,284)(H,231,297)(H,232,292)(H,233,309)(H,234,307)(H,235,308)(H,236,290)(H,237,287)(H,238,293)(H,239,310)(H,240,289)(H,241,299)(H,242,300)(H,243,301)(H,244,305)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,311,312)(H4,203,204,206)/t89-,90-,91-,92+,93+,94+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,150-,151-,152-,153-,154-,155-/s2
PDB

UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
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PubMed
n/an/a 0.440n/an/an/an/an/an/a



Chinese Academy of Medical Sciences& Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356064
PNG
(2-fluoro-N-(2-((2- methoxyacetamido)methyl)-4- phe...)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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US Patent
n/an/a 0.440n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356056
PNG
((S)-2-fluoro-N-(6-((2- hydroxypropanamido)methyl)-...)
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 0.450n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM364459
PNG
((R or S)-2-fluoro-N-[6-(1- hydroxyethyl)-2-phenyl-...)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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n/an/a 0.480n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universitat Bonn





J Med Chem 48: 7688-707 (2005)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356080
PNG
(US9815846, Compound 80)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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UniChem
US Patent
n/an/a 0.490n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
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