UCSF

ZINC36382102

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2009 36 Yes

Popular Name: BIX-01294 BIX-01294

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1392399-03-9 , 935693-62-2 , [935693-62-2]

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) 4.08 16.82 -169.39 4 8 3 70 493.676 7 ↓
Hi High (pH 8-9.5) 4.08 16.53 -98.4 3 8 2 68 492.668 7 ↓
Hi High (pH 8-9.5) 4.08 14.81 -88.22 3 8 2 68 492.668 7 ↓

Vendor Notes

Note Type Comments Provided By
Indications anticancer KeyOrganics Bioactives
Target Histone Methyltransferase Selleck Chemicals
Target Methyltransferase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT1-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.24 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 110 0.27 Binding ≤ 1μM
EHMT1_HUMAN Q9H9B1 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human 27 0.29 Binding ≤ 1μM
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 110 0.27 Binding ≤ 10μM
EHMT1_HUMAN Q9H9B1 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human 27 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
RNA Polymerase I Transcription Initiation
Senescence-Associated Secretory Phenotype (SASP)

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

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