UCSF

ZINC49722574

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Substance Information

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

Popular Name: 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]-4-piperidyl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl] 5-chloro-6-[4-[1-[(4-chloropheny…

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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) 6.01 16.73 -123.36 3 6 2 54 609.429 7 ↓
Hi High (pH 8-9.5) 6.01 12.12 -9.03 1 6 0 52 607.413 7 ↓
Mid Mid (pH 6-8) 6.01 14.36 -49.47 2 6 1 53 608.421 7 ↓
Lo Low (pH 4.5-6) 6.01 14.49 -45.25 2 6 1 53 608.421 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR3-2-E C-X-C Chemokine Receptor Type 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.27 Binding ≤ 10μM
CXCR3-1-E C-X-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.27 Functional ≤ 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 35 0.27 Binding ≤ 1μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 35 0.27 Binding ≤ 10μM
CXCR3_HUMAN P49682 C-X-C Chemokine Receptor Type 3, Human 35 0.27 Functional ≤ 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% )