UCSF

ZINC49723092

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 39 No

Popular Name: N-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]-4-piperidyl]piperazin-1-yl]-3-pyridyl]-2-(3,4-dichlorop N-[5-chloro-6-[4-[1-[(4-chloroph…

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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) 6.57 17.3 -123.9 3 6 2 54 609.429 7 ↓
Hi High (pH 8-9.5) 6.57 12.7 -13.81 1 6 0 52 607.413 7 ↓
Mid Mid (pH 6-8) 6.57 14.94 -53.63 2 6 1 53 608.421 7 ↓
Lo Low (pH 4.5-6) 6.57 15.06 -46.81 2 6 1 53 608.421 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 1900 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

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