UCSF

ZINC00967957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 22 Yes

Popular Name: cyclopropylmethyl-ethyl-hydroxy-methyl-BLAHone cyclopropylmethyl-ethyl-hydroxy-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.78 -38.49 2 3 1 42 300.422 3 ↓
Hi High (pH 8-9.5) 3.46 5.98 -8.33 1 3 0 41 299.414 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 73 0.45 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8.4 0.51 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.1 0.57 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.17 0.62 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.62 0.59 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 8.4 0.51 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.78 0.58 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.73 0.58 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 8.4 0.51 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.1 0.57 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8.4 0.51 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.17 0.62 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.62 0.59 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 8.4 0.51 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.78 0.58 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.73 0.58 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 8.4 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )