UCSF

ZINC56738553

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 24 Yes

Popular Name: methylBLAHol methylBLAHol

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Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 2.65 6.01 -59.29 2 4 1 47 321.4 0 ↓
Hi High (pH 8-9.5) 2.65 3.7 -11.89 1 4 0 46 320.392 0 ↓
Lo Low (pH 4.5-6) 2.65 6.45 -95.45 3 4 2 48 322.408 0 ↓

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 595 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 66 0.42 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 152 0.40 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 595 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8 0.47 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 66 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 13 0.46 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 595 0.36 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8 0.47 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 66 0.42 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3000 0.32 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 13 0.46 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 152 0.40 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 67.7 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.