UCSF

ZINC00005947

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 No

Popular Name: (3,4-dichlorophenyl)[3-phenyl-5,6-dihydro-1(4H)-pyridazinyl]methanone (3,4-dichlorophenyl)[3-phenyl-5,…

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CAS Number: 159799-45-8

Other Names:

MFCD00926723

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) 4.57 1.07 -8.72 0 3 0 32 333.218 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 140 - 141 KeyOrganics

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 62 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 62.4 0.46 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4000 0.34 Binding ≤ 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.