UCSF

ZINC33315026

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2009 29 Yes

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

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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 9.56 -81.64 2 6 2 61 384.487 4 ↓
Hi High (pH 8-9.5) 3.56 9.15 -14.5 0 6 0 58 382.471 4 ↓
Mid Mid (pH 6-8) 3.56 9.28 -33.59 1 6 1 59 383.479 4 ↓
Lo Low (pH 4.5-6) 3.56 10 -141.7 3 6 3 62 385.495 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 690 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_MOUSE P56726 Smoothened Homolog, Mouse 690 0.30 Binding ≤ 1μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 3690 0.26 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.