UCSF

ZINC29564181

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) 6.40 13.02 -78.98 3 3 2 31 363.549 9
Hi High (pH 8-9.5) 6.40 12.64 -49.22 2 3 1 29 362.541 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-3-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 52 0.38 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 52 0.38 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 52 0.38 Binding ≤ 10μM

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