UCSF

ZINC06507046

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 4th, 2006 18 Yes

Popular Name: ethyl 9H-beta-carboline-3-carboxylate ethyl 9H-beta-carboline-3-carbox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 74214-62-3 , [74214-62-3]

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) 3.04 6.49 -9.28 1 4 0 55 240.262 3 ↓
Mid Mid (pH 6-8) 3.04 6.94 -33.36 2 4 1 56 241.27 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.47 Binding ≤ 10μM
Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.2 0.69 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 7 0.63 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4.9 0.65 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 5.7 0.64 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 26.8 0.59 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.2 0.69 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.2 0.69 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 1.4 0.69 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 7 0.63 Binding ≤ 1μM
GBRR2_RAT P47742 GABA Receptor Rho-2 Subunit, Rat 7 0.63 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 7 0.63 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1.1 0.70 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 800 0.47 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.2 0.69 Binding ≤ 10μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 7 0.63 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 4.9 0.65 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 5.7 0.64 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 26.8 0.59 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 2700 0.43 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1.2 0.69 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.2 0.69 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 1.4 0.69 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 7 0.63 Binding ≤ 10μM
GBRR2_RAT P47742 GABA Receptor Rho-2 Subunit, Rat 7 0.63 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 7 0.63 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1.1 0.70 Binding ≤ 10μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 800 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
GABA A (rho) receptor activation
GABA A receptor activation
Ligand-gated ion channel transport

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