UCSF

ZINC56851026

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 45 No

Popular Name: (2R)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperi (2R)-2-(4-methyl-1,4-diazepane-1…

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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) 3.12 15.71 -61.19 2 10 1 90 633.839 6 ↓
Hi High (pH 8-9.5) 3.12 13.37 -30.31 1 10 0 89 632.831 6 ↓

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 245 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 245 0.21 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 245 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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