UCSF

ZINC20291928

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2008 26 Yes

Popular Name: amino-(2-chloro-6-fluoro-phenyl)-methyl-oxo-BLAHcarbonitrile amino-(2-chloro-6-fluoro-phenyl)…

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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) 3.56 6.92 -9.03 3 5 0 92 386.839 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 1259 0.32 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 794 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 1258.92541 0.32 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 794.328235 0.33 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.