UCSF

ZINC56768880

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 43 No

Popular Name: (2R)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1 (2R)-2-(4-methyl-1,4-diazepane-1…

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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) 3.62 14.83 -54.86 3 10 1 90 601.801 5 ↓
Hi High (pH 8-9.5) 3.62 12.49 -21.98 2 10 0 89 600.793 5 ↓
Lo Low (pH 4.5-6) 3.62 14.99 -85.24 4 10 2 91 602.809 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 33 0.24 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 147 0.22 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 330 0.21 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 850 0.20 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 147 0.22 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 330 0.21 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 850 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Vasopressin regulates renal water homeostasis via Aquaporins
Vasopressin-like receptors

Rings

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