UCSF

ZINC17994338

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 34 No

Popular Name: (3R,3aR,6aS)-5-(3,4-dichlorophenyl)-3-phenyl-spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]- (3R,3aR,6aS)-5-(3,4-dichlorophen…

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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) 4.54 11.81 -11.12 0 6 0 81 492.314 2 ↓
Ref Reference (pH 7) 4.54 13.11 -15.81 0 6 0 81 492.314 2 ↓
Ref Reference (pH 7) 4.54 11.72 -9.09 0 6 0 81 492.314 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SYFM-1-E Phenylalanyl-tRNA Synthetase Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.22 Binding ≤ 10μM
SYFA-1-B Phenylalanyl-tRNA Synthetase Alpha Chain (cluster #1 Of 1), Bacterial Bacteria 5 0.34 Binding ≤ 10μM
SYFA-1-B Phenylalanyl-tRNA Synthetase Alpha Chain (cluster #1 Of 1), Bacterial Bacteria 850 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SYFA_STRP8 Q8P1K1 Phenylalanyl-tRNA Synthetase Alpha Chain, Strp8 2 0.36 Binding ≤ 1μM
SYFA_STRP8 Q8P1K1 Phenylalanyl-tRNA Synthetase Alpha Chain, Strp8 2 0.36 Binding ≤ 10μM
SYFM_HUMAN O95363 Phenylalanyl-tRNA Synthetase Mitochondrial, Human 2000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Mitochondrial tRNA aminoacylation

Rings

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