UCSF

ZINC00813578

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 30 No

Popular Name: (5S)-4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-2-keto-5-p-phenetyl-3-pyrrolin-3-olate (5S)-4-acetyl-1-[2-(1H-indol-3-y…

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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) 3.16 10.6 -60.13 1 6 -1 85 403.458 7 ↓
Mid Mid (pH 6-8) 3.16 9.66 -16.6 2 6 0 83 404.466 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 4200 0.25 Binding ≤ 10μM

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

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