UCSF

ZINC00537744

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 22 Yes

Popular Name: sal- sal-

Find On: PubMed — Wikipedia — Google

CAS Number: 4776-06-1

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) 5.50 7.22 -10.94 2 3 0 49 439.025 3 ↓
Mid Mid (pH 6-8) 5.50 8.22 -47.22 1 3 -1 52 438.017 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 157 0.43 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 50 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 157 0.43 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 8.6 0.51 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 12.1 0.50 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 125 0.44 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 157 0.43 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 12.1 0.50 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 8.6 0.51 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 125 0.44 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% )