UCSF

ZINC27322360

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 42 No

Popular Name: (2R)-2-diethylamino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl) (2R)-2-diethylamino-N-[(1S,2S,4R…

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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) 3.72 11.86 -47.9 2 8 1 105 622.918 11 ↓
Hi High (pH 8-9.5) 3.72 9.91 -23.91 1 8 0 104 621.91 11 ↓

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 30 0.25 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.19 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.19 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 30 0.25 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 30 0.25 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 2100 0.19 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 2100 0.19 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 1500 0.19 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

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