UCSF

ZINC03991118

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 32 Yes

Popular Name: 4-(4-CHLOROPHENYL)-4-HYDROXY-A,A-DIPHENYL-1-PIPERIDINEPENTANENITRILE HYDROCHLORIDE 4-(4-CHLOROPHENYL)-4-HYDROXY-A,A…

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CAS Number: 193542-65-3

Other Names:

MFCD09971135

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) 6.03 1.82 -48.58 2 3 1 48 446.014 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.22 Binding ≤ 10μM
US28-1-V Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral Viruses 9300 0.22 Binding ≤ 10μM
US28-1-V Human Herpesvirus 5 Chemokine Receptor (cluster #1 Of 1), Viral Viruses 3200 0.24 Functional ≤ 10μM
Z80107-2-O COS-7 (Kidney Cells) (cluster #2 Of 2), Other Other 3200 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 48 0.32 Binding ≤ 1μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 48 0.32 Binding ≤ 10μM
CCR1_MOUSE P51675 C-C Chemokine Receptor Type 1, Mouse 5000 0.23 Binding ≤ 10μM
CCR3_HUMAN P51677 C-C Chemokine Receptor Type 3, Human 9000 0.22 Binding ≤ 10μM
US28_HCMVA P69332 Human Herpesvirus 5 Chemokine Receptor, Hcmva 9300 0.22 Binding ≤ 10μM
Z80107 Z80107 COS-7 (Kidney Cells) 3200 0.24 Functional ≤ 10μM
US28_HCMVA P69332 Human Herpesvirus 5 Chemokine Receptor, Hcmva 3200 0.24 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% )