UCSF

ZINC01893945

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 37 Yes

Popular Name: DNC009842 DNC009842

Find On: PubMed — Wikipedia — Google

CAS Number: 224445-12-9

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) 8.47 17.21 -55.47 4 4 2 52 494.727 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7500 0.19 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG3-1-E GABA Receptor Gamma-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRT-1-E GABA Receptor Theta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 0.2 0.37 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1.3 0.34 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.2 0.37 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1.8 0.33 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 10 0.30 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 149 0.26 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 2 0.33 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.5 0.30 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 0.2 0.37 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1.3 0.34 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.2 0.37 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1.8 0.33 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 7500 0.19 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 2 0.33 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 10 0.30 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 149 0.26 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.5 0.30 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 6000 0.20 Functional ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 6000 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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