UCSF

ZINC13679981

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

Popular Name: BAN ORL 24 BAN ORL 24

Find On: PubMed — Wikipedia — Google

CAS Numbers: 475150-69-7 , [475150-69-7]

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) 3.36 12.83 -93.58 3 5 2 47 435.612 7 ↓
Hi High (pH 8-9.5) 8.12 18.37 -7.69 0 1 0 3 397.521 4 ↓

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 2500 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6700 0.23 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.15 0.43 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2500 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6700 0.23 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.15 0.43 Binding ≤ 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% )