UCSF

ZINC16480912

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 29th, 2008 29 Yes

Popular Name: 1-benzyl-4-[4-(2-pyridyl)piperazin-1-yl]phthalazine 1-benzyl-4-[4-(2-pyridyl)piperaz…

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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) 4.85 10.83 -12.7 0 5 0 45 381.483 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 1243 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_MOUSE P56726 Smoothened Homolog, Mouse 258 0.32 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 1243 0.29 Binding ≤ 10μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 258 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)

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

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