UCSF

ZINC56851027

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 39 No

Popular Name: (2R)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1,2,3,4-tetrahydro-1,5-benzodiazepine- (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) 3.48 13.47 -50.87 3 8 1 72 549.765 5 ↓
Hi High (pH 8-9.5) 3.48 11.13 -19.37 2 8 0 71 548.757 5 ↓
Lo Low (pH 4.5-6) 3.48 13.93 -94.62 4 8 2 77 550.773 5 ↓

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 844 0.22 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 633 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 844 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 633 0.22 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 844 0.22 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 633 0.22 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.