UCSF

ZINC00006788

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 24 Yes

Popular Name: L-741626 L-741626

Find On: PubMed — Wikipedia — Google

CAS Number: 81226-60-0

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) 3.99 9.29 -42.24 3 3 1 40 341.862 3 ↓
Hi High (pH 8-9.5) 3.99 7.06 -6.67 2 3 0 39 340.854 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 695 0.36 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6570 0.30 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 722 0.36 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.41 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 449 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 722 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10 0.47 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.41 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 220 0.39 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 695 0.36 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 19.3 0.45 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 722 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10 0.47 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 100 0.41 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1100 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 6300 0.30 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 695 0.36 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 6570 0.30 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 19.3 0.45 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.46 0.49 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 90.4 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Serotonin receptors

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

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