UCSF

ZINC27315572

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 36 Yes

Popular Name: (2R,3R)-3-amino-4-[(1R,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norb (2R,3R)-3-amino-4-[(1R,2S,4R)-7,…

Find On: PubMed — Wikipedia — Google

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) 2.06 8.47 -42.78 5 7 1 125 516.728 7 ↓
Hi High (pH 8-9.5) 2.06 8.23 -18.56 4 7 0 124 515.72 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 170 0.26 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 1μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 170 0.26 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 2200 0.22 Binding ≤ 10μM
V1BR_RAT P48974 Vasopressin V1b Receptor, Rat 2200 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Vasopressin-like receptors

Rings

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

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