UCSF

ZINC64491763

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2011 25 No

Popular Name: [(2S,4Z)-2-(hydroxymethyl)-4-methoxyimino-pyrrolidin-1-yl]-[4-(o-tolyl)phenyl]methanone [(2S,4Z)-2-(hydroxymethyl)-4-met…

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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) 2.48 6.38 -9.94 1 5 0 62 338.407 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.37 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 210 0.37 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 95 0.39 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 330 0.36 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 210 0.37 Binding ≤ 10μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 95 0.39 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 330 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Vasopressin-like receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

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