UCSF

ZINC58519489

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 31 Yes

Popular Name: [(3R)-3-methyl-4-(8-phenylpyrido[2,3-d]pyridazin-5-yl)piperazin-1-yl]-phenyl-methanone [(3R)-3-methyl-4-(8-phenylpyrido…

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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) 3.52 12.09 -17.47 0 6 0 62 409.493 3 ↓
Lo Low (pH 4.5-6) 3.52 12.06 -33.14 1 6 1 63 410.501 3 ↓
Lo Low (pH 4.5-6) 3.52 12.23 -34.57 1 6 1 63 410.501 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 66 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 66 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)

Rings

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

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