UCSF

ZINC13783199

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 20 Yes

Popular Name: Indigo Indigo

Find On: PubMed — Wikipedia — Google

CAS Number: 482-89-3

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) 3.81 3.29 -81.31 4 4 2 69 264.284 0 ↓
Ref Reference (pH 7) 2.86 6.53 -9.58 2 4 0 70 262.268 1 ↓
Lo Low (pH 4.5-6) 2.86 4.31 -10.02 2 4 0 66 262.268 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] >300 Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-3-E Aryl Hydrocarbon Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1700 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 1700 0.40 Functional ≤ 10μM

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