UCSF

ZINC19537554

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2008 23 Yes

Popular Name: 2-methyl-3-{[4-(2-pyridinyl)piperazino]methyl}-1H-indole 2-methyl-3-{[4-(2-pyridinyl)pipe…

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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) 2.80 7.13 -33.74 2 4 1 36 307.421 3 ↓
Mid Mid (pH 6-8) 2.80 9.17 -38.87 2 4 1 36 307.421 3 ↓
Mid Mid (pH 6-8) 2.80 6.84 -8.46 1 4 0 35 306.413 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHIA-1-E Acidic Mammalian Chitinase (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHIA_HUMAN Q9BZP6 Acidic Mammalian Chitinase, Human 700 0.37 Binding ≤ 1μM
CHIA_HUMAN Q9BZP6 Acidic Mammalian Chitinase, Human 700 0.37 Binding ≤ 10μM

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

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