UCSF

ZINC01017885

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 23 Yes

Popular Name: TCS PIM-1 1 TCS PIM-1 1

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CAS Number: 491871-58-0

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) 4.66 5.32 -48.47 1 4 -1 80 366.194 2 ↓
Mid Mid (pH 6-8) 4.66 6.09 -120.19 0 4 -2 83 365.186 2 ↓
Mid Mid (pH 6-8) 4.20 7.57 -36.94 1 4 -1 80 366.194 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.67e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC5-1-E Baculoviral IAP Repeat-containing Protein 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.32 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 50 0.44 Binding ≤ 1μM
BIRC5_HUMAN O15392 Baculoviral IAP Repeat-containing Protein 5, Human 5000 0.32 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 50 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Mitotic Prometaphase
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

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