UCSF

ZINC66074725

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 38 No

Popular Name: 2-[4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]ac 2-[4-[6-methyl-4-[[(2S)-2-[(2,4,…

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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) 3.99 6.1 -19.3 5 9 0 131 534.686 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.29 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.29 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.29 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 3.16227766 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

Rings

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

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