UCSF

ZINC58534294

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 21 No

Popular Name: 5-[4-[(Z)-C-tert-butyl-N-hydroxy-carbonimidoyl]phenyl]-1-methyl-pyrrole-2-carbonitrile 5-[4-[(Z)-C-tert-butyl-N-hydroxy…

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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) 3.88 7.55 -8.45 1 4 0 61 281.359 3 ↓

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 165 0.45 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 165 0.45 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 165 0.45 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.