UCSF

ZINC66066186

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 Yes

Popular Name: 1-(2-iodanylphenyl)-N-methyl-N-[(1S)-1-methylpropyl]isoquinoline-3-carboxamide 1-(2-iodanylphenyl)-N-methyl-N-[…

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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) 5.86 12.93 -9.71 0 3 0 33 444.316 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPOA_HUMAN P30536 Translocator Protein, Human 620 0.35 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 620 0.35 Binding ≤ 10μM

Rings

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

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