UCSF

ZINC25758512

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2009 20 No

Popular Name: dihydrexidine dihydrexidine

Find On: PubMed — Wikipedia — Google

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) 2.38 2.34 -7.4 3 3 0 52 267.328 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 0884; 1.75 water; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 0884; SALT: 1.75 water; 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.41 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.54 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.47 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.55 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.51 Functional ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.49 Functional ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.50 Functional ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.54 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 88 0.49 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 70 0.50 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 70 0.50 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 70 0.50 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 140 0.48 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 70 0.50 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 70 0.50 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 21 0.54 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 14 0.55 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 100 0.49 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 240 0.46 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 107 0.49 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 170 0.47 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 13 0.55 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 16 0.55 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 70 0.50 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 70 0.50 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 70 0.50 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 140 0.48 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 70 0.50 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 70 0.50 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 3000 0.39 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 3000 0.39 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 3000 0.39 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 1500 0.41 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 1200 0.41 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1200 0.41 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 21 0.54 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 100 0.49 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 107 0.49 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1520 0.41 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 170 0.47 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 13 0.55 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 16 0.55 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 2400 0.39 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 51 0.51 Functional ≤ 10μM
DRD1_CARAU P35406 Dopamine D1 Receptor, Carau 88 0.49 Functional ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 14 0.55 Functional ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 10000 0.35 Functional ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 70 0.50 Functional ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 17 0.54 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

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