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PubMed code 1323677

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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 & delta


(Rattus norvegicus (rat))
BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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6.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001088
PNG
((DPDPE)13-[2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23+,24+/m0/s1
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7n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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9.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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45n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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79n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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79n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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150n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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176n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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PC cid
PC sid
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PubMed
176n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001088
PNG
((DPDPE)13-[2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23+,24+/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
700n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%