UCSF

ZINC58541647

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 24 Yes

Popular Name: N-[(2S)-5-(2,6-dimethyl-3-pyridyl)indan-2-yl]propane-2-sulfonamide N-[(2S)-5-(2,6-dimethyl-3-pyridy…

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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) 2.97 6.99 -13.57 1 4 0 59 344.48 4 ↓
Mid Mid (pH 6-8) 2.97 7.33 -38.16 2 4 1 60 345.488 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 900 0.35 ADME/T ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 1), Other Other 4900 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102178 Z102178 Liver Microsomes 4900 0.31 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 900 0.35 ADME/T ≤ 10μM

Rings

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

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