UCSF

ZINC13491409

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 22 Yes

Popular Name: 5-(4,4-Dimethyl-2-oxo-2,4-dihydro-1h-benzo[d][1,3]oxazin-6-yl)-2-fluorobenzonitrile 5-(4,4-Dimethyl-2-oxo-2,4-dihydr…

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CAS Number: 304854-07-7

Other Names:

MFCD08234457

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) 3.86 7.5 -16 1 4 0 62 296.301 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 15 0.50 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15 0.50 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.1 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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

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