UCSF

ZINC01432663

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 25 Yes

Popular Name: BRD-K73940913-001-04-2 BRD-K73940913-001-04-2

Find On: PubMed — Wikipedia — Google

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) 4.40 6.67 -12.09 3 6 0 86 355.419 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.85e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80136-5-O FM3A (Breast Carcinoma Cells) (cluster #5 Of 6), Other Other 630 0.35 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 470 0.35 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1200 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 330 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1200 0.33 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 630 0.35 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 330 0.36 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 470 0.35 Functional ≤ 10μM

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