UCSF

ZINC03995703

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 26 Yes

Popular Name: ICI-199,441hydrochloride ICI-199,441hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Number: 115199-84-3

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) 4.77 2.36 -44.78 1 3 1 24 392.35 6 ↓

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 24 0.41 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2750 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 198 0.36 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 87 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 24 0.41 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.1 0.54 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 53 0.39 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 24 0.41 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2750 0.30 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 53 0.39 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 198 0.36 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 87 0.38 Functional ≤ 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% )