UCSF

ZINC00591057

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 29 Yes

Popular Name: 1-(hydroxymethyl)-[1,2,4]TRIAZOLE 1-(hydroxymethyl)-[1,2,4]TRIAZOLE

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CAS Numbers: 74205-82-6 , [220551-92-8]

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) 4.69 3.86 -12.19 0 5 0 48 395.43 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TSPOB-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TSPOB-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 0.1 0.48 Binding ≤ 1μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 0.242 0.46 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 0.242 0.46 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 0.1 0.48 Binding ≤ 10μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 0.242 0.46 Binding ≤ 10μM
TSPOA_HUMAN P30536 Translocator Protein, Human 0.242 0.46 Binding ≤ 10μM

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

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