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BDBM50036136 6-amino-2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S,13R)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15(25),16,18-heptaen-9-ylcarboxamido]-(2R)-hexanoic acid::CHEMBL335936

SMILES: NCCCC[C@@H](NC(=O)c1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)C4(CCN5CC1CC1)c67)C(O)=O

InChI Key: InChIKey=XVHSCIPOAOUAJI-RLDRNQAHSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50036136   
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))
BDBM50036136
PNG
(6-amino-2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S...)
Show SMILES NCCCC[C@@H](NC(=O)c1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)C4(CCN5CC1CC1)c67)C(O)=O |TLB:35:34:16:39.20.19,25:39:16:34.32.33,17:16:39.20.19:34.32.33,THB:15:16:39.20.19:34.32.33|
Show InChI InChI=1S/C33H38N4O6/c34-12-2-1-6-22(31(40)41)35-30(39)20-5-3-4-19-21-15-33(42)24-14-18-9-10-23(38)28-25(18)32(33,11-13-37(24)16-17-7-8-17)29(43-28)27(21)36-26(19)20/h3-5,9-10,17,22,24,29,36,38,42H,1-2,6-8,11-16,34H2,(H,35,39)(H,40,41)/t22-,24?,29+,32?,33-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes


J Med Chem 38: 402-7 (1995)


BindingDB Entry DOI: 10.7270/Q22N52W5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50036136
PNG
(6-amino-2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S...)
Show SMILES NCCCC[C@@H](NC(=O)c1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)C4(CCN5CC1CC1)c67)C(O)=O |TLB:35:34:16:39.20.19,25:39:16:34.32.33,17:16:39.20.19:34.32.33,THB:15:16:39.20.19:34.32.33|
Show InChI InChI=1S/C33H38N4O6/c34-12-2-1-6-22(31(40)41)35-30(39)20-5-3-4-19-21-15-33(42)24-14-18-9-10-23(38)28-25(18)32(33,11-13-37(24)16-17-7-8-17)29(43-28)27(21)36-26(19)20/h3-5,9-10,17,22,24,29,36,38,42H,1-2,6-8,11-16,34H2,(H,35,39)(H,40,41)/t22-,24?,29+,32?,33-/m1/s1
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0.75n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (delta 2) on guinea pig brain membranes


J Med Chem 38: 402-7 (1995)


BindingDB Entry DOI: 10.7270/Q22N52W5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50036136
PNG
(6-amino-2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S...)
Show SMILES NCCCC[C@@H](NC(=O)c1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)C4(CCN5CC1CC1)c67)C(O)=O |TLB:35:34:16:39.20.19,25:39:16:34.32.33,17:16:39.20.19:34.32.33,THB:15:16:39.20.19:34.32.33|
Show InChI InChI=1S/C33H38N4O6/c34-12-2-1-6-22(31(40)41)35-30(39)20-5-3-4-19-21-15-33(42)24-14-18-9-10-23(38)28-25(18)32(33,11-13-37(24)16-17-7-8-17)29(43-28)27(21)36-26(19)20/h3-5,9-10,17,22,24,29,36,38,42H,1-2,6-8,11-16,34H2,(H,35,39)(H,40,41)/t22-,24?,29+,32?,33-/m1/s1
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41n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes


J Med Chem 38: 402-7 (1995)


BindingDB Entry DOI: 10.7270/Q22N52W5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50036136
PNG
(6-amino-2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S...)
Show SMILES NCCCC[C@@H](NC(=O)c1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)C4(CCN5CC1CC1)c67)C(O)=O |TLB:35:34:16:39.20.19,25:39:16:34.32.33,17:16:39.20.19:34.32.33,THB:15:16:39.20.19:34.32.33|
Show InChI InChI=1S/C33H38N4O6/c34-12-2-1-6-22(31(40)41)35-30(39)20-5-3-4-19-21-15-33(42)24-14-18-9-10-23(38)28-25(18)32(33,11-13-37(24)16-17-7-8-17)29(43-28)27(21)36-26(19)20/h3-5,9-10,17,22,24,29,36,38,42H,1-2,6-8,11-16,34H2,(H,35,39)(H,40,41)/t22-,24?,29+,32?,33-/m1/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
219n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu) on guinea pig brain membranes


J Med Chem 38: 402-7 (1995)


BindingDB Entry DOI: 10.7270/Q22N52W5
More data for this
Ligand-Target Pair