UCSF

ZINC27109670

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2009 26 Yes

Popular Name: BCTC BCTC

Find On: PubMed — Wikipedia — Google

CAS Number: 393514-24-4

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) 4.72 9.65 -12.18 1 5 0 48 372.9 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4500 0.29 Functional ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1000 0.32 Binding ≤ 1μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 29.8 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.32 Binding ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 29.8 0.41 Binding ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 4500 0.29 Functional ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 0.6 0.50 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 0.4 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels
Voltage gated Potassium channels

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