UCSF

ZINC01405991

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 20 Yes

Popular Name: 3-[1-(1H-indol-3-yl)vinyl]-1H-indole 3-[1-(1H-indol-3-yl)vinyl]-1H-in…

Find On: PubMed — Wikipedia — Google

CAS Number: 96859-72-2

Other Names:

MFCD01568644

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) 4.19 0.49 -7.17 2 2 0 31 258.324 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 254 - 256 KeyOrganics
PUBCHEM_PATENT_ID EP0169436A1; EP0315902A1; EP0315902B1; EP0325708A1; EP0325708B1; EP0386992A2; EP0719304B1; US4659841; US4698327; US4897494; US4931567; US4970308; US4996328; US5001105; US5039821; US5086171; US5116978; US5157012; US5229522; US6008350 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 3300 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3300 0.38 Functional ≤ 10μM

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

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