UCSF

ZINC22034135

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 33 Yes

Popular Name: GBR 12909 dihydrochloride GBR 12909 dihydrochloride

Find On: PubMed — Wikipedia — Google

CAS Number: 67469-78-7

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) 6.04 15.23 -41.8 1 3 1 17 451.581 10 ↓
Hi High (pH 8-9.5) 6.04 12.99 -7.17 0 3 0 16 450.573 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2140 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3530 0.23 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 116 0.29 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 114 0.29 Functional ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.30 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.36 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.30 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 73 0.30 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5 0.35 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 3.7 0.36 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 102 0.30 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 4.3 0.35 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 126 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 126 0.29 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 318 0.28 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 116 0.29 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5 0.35 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.32 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 3.7 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2140 0.24 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3530 0.23 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 102 0.30 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4.3 0.35 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 126 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 126 0.29 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 116 0.29 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 318 0.28 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4.3 0.35 Functional ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1.75 0.37 Functional ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 102 0.30 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 79 0.30 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.24 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5 0.35 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 73 0.30 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 73 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Dopamine clearance from the synaptic cleft
G alpha (i) signalling events
G-protein activation
Na+/Cl- dependent neurotransmitter transporters
Opioid Signalling
Peptide ligand-binding receptors

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

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