UCSF

ZINC66065901

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 26 Yes

Popular Name: N-[3-(4-cyanophenyl)-1-[(1R)-1-methylpropyl]indol-6-yl]methanesulfonamide N-[3-(4-cyanophenyl)-1-[(1R)-1-m…

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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) 4.16 9.14 -47.34 0 5 -1 77 366.466 5 ↓
Mid Mid (pH 6-8) 4.16 8.98 -15.27 1 5 0 75 367.474 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2550 0.30 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.33 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1440 0.31 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 780 0.33 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.834 0.49 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2550 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 780 0.33 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1440 0.31 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.834 0.49 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 9.92 0.43 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.