UCSF

ZINC00066019

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 13 Yes

Popular Name: 1-(4-chlorophenyl)piperazine 1-(4-chlorophenyl)piperazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13078-12-1 , 38212-33-8 , 38869-46-4 , [13078-12-1] , [38212-33-8] , [38869-46-4]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.01 -3.15 -43.47 2 2 1 20 197.689 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 113°/0.27mm Oakwood Chemical
melting_point 274 - 279 KeyOrganics
Melting_Point 275-278? dec. Alfa-Aesar
Melting_Point 275-278° dec. Alfa-Aesar
MP 76-79° Oakwood Chemical
Purity 95+% Matrix Scientific
Melting_Point ca 277? dec. Alfa-Aesar
Melting_Point ca 277° dec. Alfa-Aesar
Warnings IRRITANT Matrix Scientific
Purity ¡Ý99% APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1150 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 2160 0.61 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 2160 0.61 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 2160 0.61 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 2160 0.61 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 2160 0.61 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1150 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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