UCSF

ZINC27316059

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 43 No

Popular Name: 2-[3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norbornan-2-yl]-2 2-[3-[(1S,2S,4R)-7,7-dimethyl-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) 2.76 13.09 -22.9 2 11 0 136 608.765 7 ↓
Hi High (pH 8-9.5) 2.58 12.01 -50.87 1 11 -1 142 607.757 7 ↓

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 6 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 5.9 0.27 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 500 0.21 Binding ≤ 1μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 500 0.21 Binding ≤ 1μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 740 0.20 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 5.9 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 500 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 500 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 740 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% )

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