UCSF

ZINC66074488

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 25 No

Popular Name: 5-(4-methyl-1,4-diazepan-1-yl)-11H-indeno[1,2-c]isoquinoline 5-(4-methyl-1,4-diazepan-1-yl)-1…

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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) 4.41 13.76 -37.18 1 3 1 21 330.455 1 ↓
Mid Mid (pH 6-8) 4.41 11.75 -9.8 0 3 0 19 329.447 1 ↓
Lo Low (pH 4.5-6) 4.41 14.26 -85.2 2 3 2 22 331.463 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 3330 0.31 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 250 0.37 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5460 0.29 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 2130 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5460 0.29 Functional ≤ 10μM
Z80784 Z80784 Col2 (Colon Carcinoma Cells) 2130 0.32 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3330 0.31 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 250 0.37 Functional ≤ 10μM

Rings

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

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