UCSF

ZINC01999400

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 21 Yes

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

CAS Number: 36292-69-0

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) 3.13 0.1 -39.13 2 3 1 41 286.395 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1054998A1; US4217354; US4294840; US4758562; US5795909; WO1997044063A2; WO1999036570A2; WO2000040604A2; WO2000050020A2 IBM Patent Data

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 3 0.57 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.3 0.57 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 1 0.60 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 3.3 0.57 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.46 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% )