UCSF

ZINC03776794

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 Yes

Popular Name: LS-191248 LS-191248

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113812-15-0 , 61345-84-4

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) -0.12 5.6 -259.45 8 4 4 66 262.486 15 ↓
Hi High (pH 8-9.5) -0.11 4.24 -175.45 7 4 3 62 261.478 15 ↓
Hi High (pH 8-9.5) -0.11 2.89 -84.16 6 4 2 57 260.47 15 ↓
Hi High (pH 8-9.5) -0.12 2.9 -78.28 6 4 2 57 260.47 15 ↓
Mid Mid (pH 6-8) -0.11 4.25 -157.17 7 4 3 62 261.478 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-8-O HL-60 (Promyeloblast Leukemia Cells) (cluster #8 Of 12), Other Other 300 0.51 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 500 0.49 Functional ≤ 10μM
Z80878-2-O NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 2900 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 10000 0.39 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.54 Functional ≤ 10μM
Z80878 Z80878 NCI-H157 (Non-small Cell Lung Carcinoma Cells) 2900 0.43 Functional ≤ 10μM

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