UCSF

ZINC03995923

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 25 Yes

Popular Name: LS-187505 LS-187505

Find On: PubMed — Wikipedia — Google

CAS Number: 105565-55-7

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) 2.69 9.96 -46.56 2 5 1 54 349.405 6 ↓
Mid Mid (pH 6-8) 2.69 7.76 -7.98 1 5 0 52 348.397 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 210 0.37 Binding ≤ 10μM
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 320 0.36 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 64 0.40 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 112 0.39 Functional ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 230 0.37 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1235 0.33 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 520 0.35 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 610 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 8400 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 610 0.35 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 210 0.37 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 830 0.34 Binding ≤ 1μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 410 0.36 Binding ≤ 1μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 410 0.36 Binding ≤ 1μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 410 0.36 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 230 0.37 Binding ≤ 1μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 174 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 158 0.38 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 28 0.42 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 265 0.37 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 610 0.35 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4900 0.30 Binding ≤ 10μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 2431 0.31 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 210 0.37 Binding ≤ 10μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 410 0.36 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1700 0.32 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1700 0.32 Binding ≤ 10μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 410 0.36 Binding ≤ 10μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 410 0.36 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1700 0.32 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 1235 0.33 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 158 0.38 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 28 0.42 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 174 0.38 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 265 0.37 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.101 0.56 Functional ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 112 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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