UCSF

ZINC27995654

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2009 31 Yes

Popular Name: ethyl-(2-ethylaminoethyl)-hydroxy-BLAHdione ethyl-(2-ethylaminoethyl)-hydrox…

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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) 2.25 7.93 -63.24 3 7 1 98 420.489 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 85 0.32 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 640 0.28 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 200 0.30 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 360 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80012 Z80012 A 172 (Glioblastoma Cells) 85 0.32 Functional ≤ 10μM
Z80751 Z80751 Caov-3 Cell Line 200 0.30 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 440 0.29 Functional ≤ 10μM
Z81080 Z81080 KATO-III Cell Line 360 0.29 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 640 0.28 Functional ≤ 10μM

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