UCSF

ZINC40767267

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 26 No

Popular Name: N,N-diethyl-2-BLAHyl-ethanamine N,N-diethyl-2-BLAHyl-ethanamine

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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) 3.65 10.04 -41.8 2 6 1 64 348.43 5 ↓
Hi High (pH 8-9.5) 3.65 8.08 -30.47 2 6 1 64 348.43 5 ↓
Hi High (pH 8-9.5) 3.65 7.93 -13.1 1 6 0 63 347.422 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 8500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 8500 0.27 Functional ≤ 10μM

Rings

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

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