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Compile Data Set for Download or QSAR

Found 1069 hits with Last Name = 'o''neil' and Initial = 'j'   
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))
BDBM50123658
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2cccc(F)c2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123658
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2cccc(F)c2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
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
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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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123655
PNG
(3-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29+/m1/s1
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1.06n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123647
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29-/m1/s1
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1.06n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123654
PNG
(CHEMBL157660 | {3-[(R)-((2S,5R)-4-Allyl-2,5-dimeth...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N2CCCc3ccccc23)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H37N3O2/c1-4-17-33-21-24(3)35(22-23(33)2)31(27-12-8-15-29(36)20-27)26-11-7-13-28(19-26)32(37)34-18-9-14-25-10-5-6-16-30(25)34/h4-8,10-13,15-16,19-20,23-24,31,36H,1,9,14,17-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
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1.18n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123664
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C32H39N3O2/c1-5-18-33-22-25(4)35(23-24(33)3)31(27-13-11-17-30(36)21-27)26-12-10-14-28(20-26)32(37)34(19-6-2)29-15-8-7-9-16-29/h5,7-17,20-21,24-25,31,36H,1,6,18-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1
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1.26n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123647
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29-/m1/s1
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1.37n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123649
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(F)cc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)32(4)27-14-12-26(31)13-15-27/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123649
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(F)cc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)32(4)27-14-12-26(31)13-15-27/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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1.49n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123655
PNG
(3-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29+/m1/s1
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1.55n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123665
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2F)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-11-9-13-26(35)18-24)23-10-8-12-25(17-23)30(36)32(4)28-15-7-6-14-27(28)31/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123665
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2F)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-11-9-13-26(35)18-24)23-10-8-12-25(17-23)30(36)32(4)28-15-7-6-14-27(28)31/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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1.69n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123662
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)CCc2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H39N3O2/c1-5-18-34-22-25(3)35(23-24(34)2)31(28-14-10-16-30(36)21-28)27-13-9-15-29(20-27)32(37)33(4)19-17-26-11-7-6-8-12-26/h5-16,20-21,24-25,31,36H,1,17-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1
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1.75n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50039026
PNG
(4-((R)-((2S,5R)-4-allyl-2,5-dimethylpiperazin-1-yl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123664
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C32H39N3O2/c1-5-18-33-22-25(4)35(23-24(33)3)31(27-13-11-17-30(36)21-27)26-12-10-14-28(20-26)32(37)34(19-6-2)29-15-8-7-9-16-29/h5,7-17,20-21,24-25,31,36H,1,6,18-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1
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1.82n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123657
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)Cc2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C31H37N3O2/c1-5-17-33-20-24(3)34(21-23(33)2)30(27-14-10-16-29(35)19-27)26-13-9-15-28(18-26)31(36)32(4)22-25-11-7-6-8-12-25/h5-16,18-19,23-24,30,35H,1,17,20-22H2,2-4H3/t23-,24+,30-/m1/s1
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1.88n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123660
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C2CC2)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H37N3O2/c1-4-18-33-21-24(3)34(22-23(33)2)31(26-11-9-15-30(36)20-26)25-10-8-12-27(19-25)32(37)35(29-16-17-29)28-13-6-5-7-14-28/h4-15,19-20,23-24,29,31,36H,1,16-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
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1.92n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123656
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C31H37N3O3/c1-6-17-33-20-23(3)34(21-22(33)2)30(25-10-8-12-28(35)19-25)24-9-7-11-26(18-24)31(36)32(4)27-13-15-29(37-5)16-14-27/h6-16,18-19,22-23,30,35H,1,17,20-21H2,2-5H3/t22-,23+,30-/m1/s1
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2.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 54: 6824-31 (2011)


Article DOI: 10.1021/jm200733r
BindingDB Entry DOI: 10.7270/Q2XD1227
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123652
PNG
(3-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)[C@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-6-15-29-18-21(5)30(19-20(29)4)26(23-12-10-14-25(31)17-23)22-11-9-13-24(16-22)27(32)28(7-2)8-3/h6,9-14,16-17,20-21,26,31H,1,7-8,15,18-19H2,2-5H3/t20-,21+,26+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123657
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)Cc2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C31H37N3O2/c1-5-17-33-20-24(3)34(21-23(33)2)30(27-14-10-16-29(35)19-27)26-13-9-15-28(18-26)31(36)32(4)22-25-11-7-6-8-12-25/h5-16,18-19,23-24,30,35H,1,17,20-22H2,2-4H3/t23-,24+,30-/m1/s1
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2.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123650
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3/t23-,24+,30-/m1/s1
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2.17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123662
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)CCc2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H39N3O2/c1-5-18-34-22-25(3)35(23-24(34)2)31(28-14-10-16-30(36)21-28)27-13-9-15-29(20-27)32(37)33(4)19-17-26-11-7-6-8-12-26/h5-16,20-21,24-25,31,36H,1,17-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1
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2.19n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123648
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2C(F)(F)F)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C31H34F3N3O2/c1-5-16-36-19-22(3)37(20-21(36)2)29(24-11-9-13-26(38)18-24)23-10-8-12-25(17-23)30(39)35(4)28-15-7-6-14-27(28)31(32,33)34/h5-15,17-18,21-22,29,38H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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2.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123656
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C31H37N3O3/c1-6-17-33-20-23(3)34(21-22(33)2)30(25-10-8-12-28(35)19-25)24-9-7-11-26(18-24)31(36)32(4)27-13-15-29(37-5)16-14-27/h6-16,18-19,22-23,30,35H,1,17,20-21H2,2-5H3/t22-,23+,30-/m1/s1
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2.35n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123660
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C2CC2)c2ccccc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H37N3O2/c1-4-18-33-21-24(3)34(22-23(33)2)31(26-11-9-15-30(36)20-26)25-10-8-12-27(19-25)32(37)35(29-16-17-29)28-13-6-5-7-14-28/h4-15,19-20,23-24,29,31,36H,1,16-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
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2.37n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123653
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34N4O4/c1-5-16-32-19-22(3)33(20-21(32)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)31(4)26-12-14-27(15-13-26)34(37)38/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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2.41n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123654
PNG
(CHEMBL157660 | {3-[(R)-((2S,5R)-4-Allyl-2,5-dimeth...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N2CCCc3ccccc23)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C32H37N3O2/c1-4-17-33-21-24(3)35(22-23(33)2)31(27-12-8-15-29(36)20-27)26-11-7-13-28(19-26)32(37)34-18-9-14-25-10-5-6-16-30(25)34/h4-8,10-13,15-16,19-20,23-24,31,36H,1,9,14,17-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
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2.55n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123646
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(Cl)cc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34ClN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)32(4)27-14-12-26(31)13-15-27/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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2.73n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123648
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccccc2C(F)(F)F)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C31H34F3N3O2/c1-5-16-36-19-22(3)37(20-21(36)2)29(24-11-9-13-26(38)18-24)23-10-8-12-25(17-23)30(39)35(4)28-15-7-6-14-27(28)31(32,33)34/h5-15,17-18,21-22,29,38H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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2.74n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123651
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccc(F)cc1
Show InChI InChI=1S/C32H38FN3O2/c1-5-17-34-21-24(4)36(22-23(34)3)31(26-10-8-12-30(37)20-26)25-9-7-11-27(19-25)32(38)35(18-6-2)29-15-13-28(33)14-16-29/h5,7-16,19-20,23-24,31,37H,1,6,17-18,21-22H2,2-4H3/t23-,24+,31-/m1/s1
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2.75n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123653
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34N4O4/c1-5-16-32-19-22(3)33(20-21(32)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)31(4)26-12-14-27(15-13-26)34(37)38/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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2.78n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123652
PNG
(3-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(CC)C(=O)c1cccc(c1)[C@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-6-15-29-18-21(5)30(19-20(29)4)26(23-12-10-14-25(31)17-23)22-11-9-13-24(16-22)27(32)28(7-2)8-3/h6,9-14,16-17,20-21,26,31H,1,7-8,15,18-19H2,2-5H3/t20-,21+,26+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123650
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3/t23-,24+,30-/m1/s1
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3.39n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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3.40n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123646
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2ccc(Cl)cc2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34ClN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-9-7-11-28(35)18-24)23-8-6-10-25(17-23)30(36)32(4)27-14-12-26(31)13-15-27/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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3.46n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123659
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccc(F)cc1
Show InChI InChI=1S/C31H36FN3O2/c1-5-17-33-20-23(4)35(21-22(33)3)30(25-10-8-12-29(36)19-25)24-9-7-11-26(18-24)31(37)34(6-2)28-15-13-27(32)14-16-28/h5,7-16,18-19,22-23,30,36H,1,6,17,20-21H2,2-4H3/t22-,23+,30-/m1/s1
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6.95n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123651
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccc(F)cc1
Show InChI InChI=1S/C32H38FN3O2/c1-5-17-34-21-24(4)36(22-23(34)3)31(26-10-8-12-30(37)20-26)25-9-7-11-27(19-25)32(38)35(18-6-2)29-15-13-28(33)14-16-29/h5,7-16,19-20,23-24,31,37H,1,6,17-18,21-22H2,2-4H3/t23-,24+,31-/m1/s1
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7.06n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123659
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccc(F)cc1
Show InChI InChI=1S/C31H36FN3O2/c1-5-17-33-20-23(4)35(21-22(33)3)30(25-10-8-12-29(36)19-25)24-9-7-11-26(18-24)31(37)34(6-2)28-15-13-27(32)14-16-28/h5,7-16,18-19,22-23,30,36H,1,6,17,20-21H2,2-4H3/t22-,23+,30-/m1/s1
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7.08n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123658
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2cccc(F)c2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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7.56n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50123661
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C33H41N3O2/c1-5-7-20-35(30-16-9-8-10-17-30)33(38)29-15-11-13-27(21-29)32(28-14-12-18-31(37)22-28)36-24-25(3)34(19-6-2)23-26(36)4/h6,8-18,21-22,25-26,32,37H,2,5,7,19-20,23-24H2,1,3-4H3/t25-,26+,32-/m1/s1
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8.88n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123661
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES CCCCN(C(=O)c1cccc(c1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C33H41N3O2/c1-5-7-20-35(30-16-9-8-10-17-30)33(38)29-15-11-13-27(21-29)32(28-14-12-18-31(37)22-28)36-24-25(3)34(19-6-2)23-26(36)4/h6,8-18,21-22,25-26,32,37H,2,5,7,19-20,23-24H2,1,3-4H3/t25-,26+,32-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50123658
PNG
(3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-y...)
Show SMILES C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(c2)C(=O)N(C)c2cccc(F)c2)[C@@H](C)CN1CC=C
Show InChI InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
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11.4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50039026
PNG
(4-((R)-((2S,5R)-4-allyl-2,5-dimethylpiperazin-1-yl...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor mu 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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22.1n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant DAT expressed in CHO cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
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22.1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells


J Med Chem 54: 6824-31 (2011)


Article DOI: 10.1021/jm200733r
BindingDB Entry DOI: 10.7270/Q2XD1227
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
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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90n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain


J Med Chem 46: 623-33 (2003)


Article DOI: 10.1021/jm020395s
BindingDB Entry DOI: 10.7270/Q2DZ0915
More data for this
Ligand-Target Pair
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