UCSF

ZINC56738478

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 35 No

Popular Name: (E)-3-(4-chlorophenyl)-N-[cyclopropylmethyl(oxo)BLAHyl]prop-2-enamide (E)-3-(4-chlorophenyl)-N-[cyclop…

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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) 4.61 13.82 -43.04 2 5 1 60 490.023 5 ↓
Hi High (pH 8-9.5) 4.61 12.01 -8.8 1 5 0 59 489.015 5 ↓

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 37 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 36.8 0.30 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 11.9 0.32 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.54 0.37 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 36.8 0.30 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 11.9 0.32 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.54 0.37 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% )

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