UCSF

ZINC01114473

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 31 Yes

Popular Name: phenyl-[4-[4-(p-tolyl)phthalazin-2-ium-1-yl]piperazino]methanone phenyl-[4-[4-(p-tolyl)phthalazin…

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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) 4.54 13.42 -32.06 1 5 1 51 409.513 3 ↓
Hi High (pH 8-9.5) 4.54 13.26 -14.51 0 5 0 49 408.505 3 ↓
Mid Mid (pH 6-8) 4.54 13.42 -30.26 1 5 1 51 409.513 3 ↓

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 4 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 4.4 0.38 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 4.4 0.38 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.