UCSF

ZINC58540998

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 37 Yes

Popular Name: 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methyl-4-piperidyl)-7-(3-pyrrolidin-1-ylpropoxy)quinaz 6-methoxy-2-(4-methyl-1,4-diazep…

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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) 3.39 17.44 -231.23 5 9 4 74 515.747 9 ↓
Hi High (pH 8-9.5) 3.39 17.18 -141.35 4 9 3 73 514.739 9 ↓
Hi High (pH 8-9.5) 3.39 15.44 -139.47 4 9 3 73 514.739 9 ↓
Hi High (pH 8-9.5) 3.39 15.16 -84.41 3 9 2 72 513.731 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.19 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 8 0.31 Binding ≤ 1μM
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 2200 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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