UCSF

ZINC27639829

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 38 No

Popular Name: (2S)-N-[(1R,2S,4S)-7,7-dimethyl-1-[[4-(o-tolyl)piperazin-1-yl]sulfonylmethyl]norbornan-2-yl]-2-methy (2S)-N-[(1R,2S,4S)-7,7-dimethyl-…

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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) 2.38 6.47 -71.28 3 9 1 120 569.814 10 ↓
Hi High (pH 8-9.5) 2.38 5.21 -29.01 2 9 0 116 568.806 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0532097A1; US5648352; US5686454 IBM Patent Data

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 9 0.30 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.24 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 9.2 0.30 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 320 0.24 Binding ≤ 1μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 350 0.24 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 9.2 0.30 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 320 0.24 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 350 0.24 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% )