UCSF

ZINC26496195

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 37 Yes

Popular Name: N-[[6-[[3-(5-methylisoxazol-3-yl)-[1,2,4]triazolo[4,3-c]phthalazin-6-yl]oxymethyl]-2-pyridyl]methyl] N-[[6-[[3-(5-methylisoxazol-3-yl…

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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) 4.11 10.97 -21.09 1 9 0 103 491.555 9 ↓
Mid Mid (pH 6-8) 4.11 12.38 -58.63 2 9 1 108 492.563 9 ↓
Lo Low (pH 4.5-6) 4.11 11.31 -45.17 2 9 1 105 492.563 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 220 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 220 0.25 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 220 0.25 Binding ≤ 10μM

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