UCSF

ZINC36126805

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 Yes

Popular Name: 5-(4-chlorophenyl)-3-[[(3R)-3-[4-[(3R,4R)-3,4-dimethylcyclopentyl]piperazin-1-yl]indan-5-yl]oxymethy 5-(4-chlorophenyl)-3-[[(3R)-3-[4…

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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) 6.05 12.78 -37.97 1 6 1 56 508.086 6 ↓
Hi High (pH 8-9.5) 6.05 10.6 -7.74 0 6 0 55 507.078 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 414 0.25 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 261 0.26 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 134 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 134 0.27 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 261 0.26 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 414 0.25 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 134 0.27 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 261 0.26 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 414 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors
Voltage gated Potassium channels

Rings

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

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