UCSF

ZINC29560067

Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 27 Yes

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) 6.97 12.7 -81.18 3 3 2 31 365.565 10
Hi High (pH 8-9.5) 6.97 12.32 -51.01 2 3 1 29 364.557 10

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 9 0.42 Binding ≤ 10μM
CA2D1-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.40 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 9 0.42 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 9 0.42 Binding ≤ 10μM

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