UCSF

ZINC27315582

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 39 No

Popular Name: (2S)-2-amino-N-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmet (2S)-2-amino-N-[[(1S,2R,4R)-2-hy…

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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) 0.98 3.08 -57.51 5 9 1 148 582.809 8 ↓
Mid Mid (pH 6-8) 0.98 2.76 -27.75 4 9 0 147 581.801 8 ↓

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 40 0.27 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 40 0.27 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 1100 0.21 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 1100 0.21 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 3000 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.