UCSF

ZINC22920326

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 24 Yes

Popular Name: 9-[3-(cis-3,5-dimethyl-1-piperazinyl)propyl]-9h-carbazole dihydrochloride 9-[3-(cis-3,5-dimethyl-1-piperaz…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 207233-98-5 , 207233-98-5; 75859-03-9 , 75859-03-9 , 75859-05-1

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) 4.14 9.85 -38.47 2 3 1 25 322.476 4 ↓
Lo Low (pH 4.5-6) 4.14 12.13 -120.85 3 3 2 26 323.484 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1497; .5 water; 2 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1497; SALT: .5 water; 2 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2160 0.33 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 825 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 690 0.36 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 386 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 140 0.40 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 825 0.35 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 180 0.39 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 180 0.39 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 450 0.37 Binding ≤ 1μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 820 0.36 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 893 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 140 0.40 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2160 0.33 Binding ≤ 10μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 2842 0.32 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 2482 0.33 Binding ≤ 10μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 2842 0.32 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 2482 0.33 Binding ≤ 10μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 2842 0.32 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2482 0.33 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1710 0.34 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 180 0.39 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 180 0.39 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 820 0.36 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1400 0.34 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 1087 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
G alpha (q) signalling events
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors

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