UCSF

ZINC66066028

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 24 Yes

Popular Name: N-[3-(4-cyanophenyl)-1-ethyl-indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-ethyl-ind…

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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) 3.29 8.02 -47.67 0 5 -1 77 338.412 4 ↓
Mid Mid (pH 6-8) 3.29 7.86 -16.21 1 5 0 75 339.42 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2590 0.33 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 927 0.35 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1770 0.34 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 927 0.35 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.23 0.49 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2590 0.33 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 927 0.35 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1770 0.34 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.23 0.49 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 12.6 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

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