UCSF

ZINC03871084

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 26 Yes

Popular Name: 5-(4-Methoxyphenyl)Pyrrolo[2,1-D][1,5]Benzothiazepin-4-olacetate 5-(4-Methoxyphenyl)Pyrrolo[2,1-D…

Find On: PubMed — Wikipedia — Google

CAS Number: 131403-76-4

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) 5.16 3.23 -13.99 0 4 0 39 363.438 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.35 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 34 0.40 Binding ≤ 1μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 0.13 0.53 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 0.13 0.53 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 34 0.40 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 0.13 0.53 Binding ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 0.13 0.53 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.