UCSF

ZINC40976841

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 30 No

Popular Name: [4-(4-chlorophenyl)piperazin-1-yl]-(2-morpholino-5-nitro-phenyl)methanone [4-(4-chlorophenyl)piperazin-1-y…

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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) 3.01 10.47 -10.81 0 8 0 82 430.892 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A5-2-E Glycine Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1170 0.28 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 310 0.30 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 310 0.30 Binding ≤ 10μM
SC6A5_HUMAN Q9Y345 Glycine Transporter 2, Human 1170 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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

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