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BDBM50000805 13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-naphthalene-2-carbonyl)-amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid::CHEMBL310742

SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O

InChI Key: InChIKey=VKLIKDYLXRJKKQ-XKZJSZITSA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50000805   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 137n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Opioid receptor


(MOUSE)
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity in comparison with [3H]-[p-Cl-Phe4]-DPDPE (opioid receptor delta selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity in comparison with [3H]-[p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 2.82E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000805
PNG
(13-[(2-Amino-6-hydroxy-1,2,3,4,4a,8a-hexahydro-nap...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3CC(=O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C32H43N5O7S2/c1-30(2)24(37-29(44)32(33)13-12-19-15-21(38)11-10-20(19)16-32)27(41)34-17-23(39)35-22(14-18-8-6-5-7-9-18)26(40)36-25(28(42)43)31(3,4)46-45-30/h5-11,19-20,22,24-25H,12-17,33H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t19?,20?,22-,24-,25-,32-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity in comparison with [3H]-[p-Cl-Phe4]-DPDPE (opioid receptor delta selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair