UCSF

ZINC00187911

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 Yes

Popular Name: 3,3'-Diindolylmethane 3,3'-Diindolylmethane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1968-05-4 , 68-05-4 , [1968-05-4]

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) 4.20 9.06 -7.82 2 2 0 32 246.313 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 167 TCI
MP 167° Matrix Scientific
BP 230°/0.01 Torr Matrix Scientific
Purity 95% Fluorochem
Indications anticancer and antiRRP KeyOrganics Bioactives
therap apoptosis inducer MicroSource Spectrum
UniProt Database Links DID4A_ECHOC; DIM5_NEUCR; DPA_ARATH; DPB_ARATH; H3_NEUCR; HVRA_RHOCA; IM01_DROME; IM02_DROME; IM03_DROME; IM04_DROME; IM14_DROME; IM18_DROME; IM23_DROME; OPSB_CONCO; OPSB_MOUSE; OPSB_RAT; OPSD1_ANGAN; OPSD2_ANGAN; OPSD_ABYKO; OPSD_ALLMI; OPSD_ASTFA; OPSD_A ChEBI
Patent Database Links EP1623985; US2007196511; WO2007096886 ChEBI
Warnings IRRITANT Matrix Scientific
Therapy Nuclear receptor ligands: AHR agonist SMDC ChBr Diverse

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 1250 0.43 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 5500 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 1250 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5500 0.39 Functional ≤ 10μM

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