UCSF

ZINC72118726

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2012 45 No

Popular Name: N-(1-cyclohexyl-4-piperidyl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-[3-(1-piperidyl)propoxy]q N-(1-cyclohexyl-4-piperidyl)-2-(…

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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) 6.47 22.13 -238.64 5 9 4 74 625.947 11 ↓
Hi High (pH 8-9.5) 6.47 20.46 -144.01 4 9 3 73 624.939 11 ↓
Hi High (pH 8-9.5) 6.47 21.84 -143.38 4 9 3 73 624.939 11 ↓
Hi High (pH 8-9.5) 6.47 20.17 -84.51 3 9 2 72 623.931 11 ↓

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 15 0.24 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 7200 0.16 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 2800 0.17 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 8700 0.16 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3300 0.17 Functional ≤ 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 10 0.25 Binding ≤ 1μM
EHMT1_HUMAN Q9H9B1 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human 15 0.24 Binding ≤ 1μM
EHMT2_HUMAN Q96KQ7 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human 10 0.25 Binding ≤ 10μM
EHMT1_HUMAN Q9H9B1 Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human 15 0.24 Binding ≤ 10μM
Z103196 Z103196 22RV1 7200 0.16 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 8700 0.16 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3300 0.17 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2800 0.17 Functional ≤ 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.