UCSF

ZINC42988748

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 35 Yes

Popular Name: 2-amino-N-[(1S)-2-[(3R)-3-hydroxyspiro[indane-1,4'-piperidine]-1'-yl]-1-(1H-indol-3-ylmethyl)-2-oxo- 2-amino-N-[(1S)-2-[(3R)-3-hydrox…

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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) 2.27 6.61 -50.4 6 7 1 113 475.613 5 ↓
Hi High (pH 8-9.5) 2.27 6.9 -19.17 5 7 0 111 474.605 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5578593 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 0.6 0.37 Functional ≤ 10μM

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