UCSF

ZINC20509316

Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2008 35 Yes

CAS Number:

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) 6.19 16.53 -9.31 0 3 0 24 460.621 7
Lo Low (pH 4.5-6) 6.19 18.34 -45.26 1 3 1 25 461.629 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
CAC1B-2-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CACB1_RAT P54283 Voltage-dependent L-type Calcium Channel Subunit Beta-1, Rat 110 0.28 Binding ≤ 1μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 110 0.28 Binding ≤ 1μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 110 0.28 Binding ≤ 1μM
CACB1_RAT P54283 Voltage-dependent L-type Calcium Channel Subunit Beta-1, Rat 110 0.28 Binding ≤ 10μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 110 0.28 Binding ≤ 10μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 110 0.28 Binding ≤ 10μM

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