UCSF

ZINC00061642

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 No

Popular Name: 2-phenyl-1H-indole-3-carbaldehyde 2-phenyl-1H-indole-3-carbaldehyde

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25365-71-3 , [25365-71-3]

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) 3.55 0.77 -7.63 1 2 0 32 221.259 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 249-253? Alfa-Aesar
Melting_Point 249-253° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-3-O A431 (cluster #3 Of 4), Other Other 760 0.50 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 650 0.51 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 420 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 760 0.50 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 650 0.51 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 419.758984 0.53 Functional ≤ 10μM

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