UCSF

ZINC14951244

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 13 No

Popular Name: Phenylbiguanide Phenylbiguanide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102-02-3 , 3/2/102 , 55-57-2

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) 0.19 5.3 -35.16 7 5 1 102 178.219 3 ↓
Ref Reference (pH 7) 0.19 5.1 -5.63 6 5 0 100 177.211 3 ↓
Ref Reference (pH 7) 0.32 5.35 -37 7 5 1 100 178.219 4 ↓
Mid Mid (pH 6-8) 0.32 5.32 -7.8 6 5 0 98 177.211 4 ↓
Mid Mid (pH 6-8) 0.32 5.43 -4.25 6 5 0 98 177.211 4 ↓
Mid Mid (pH 6-8) 0.32 5.43 -6.96 6 5 0 98 177.211 4 ↓
Mid Mid (pH 6-8) 0.32 5.38 -5.3 6 5 0 98 177.211 4 ↓
Lo Low (pH 4.5-6) 0.19 5.25 -28.25 7 5 1 102 178.219 3 ↓
Lo Low (pH 4.5-6) 0.19 5.1 -100.23 8 5 2 104 179.227 3 ↓
Lo Low (pH 4.5-6) 0.19 4.41 -8.01 7 5 0 102 178.219 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Psychostimulant ZereneX Building Blocks
Molecular_Solubility 2.168 Bitter DB
MP 135 - 142 Enamine Building Blocks
MP 135...142 Enamine Building Blocks
MP 144 TCI
Therapy 5-HT3 Serotonin receptor agonist SMDC MicroSource
therap 5HT3 receptor agonist MicroSource Spectrum
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
UniProt Database Links HEM31_STRAW; HEM31_STRCO; HEM32_STRAW; HEM32_STRCO; HEM3_ACIAD; HEM3_ACIC1; HEM3_ACIF2; HEM3_ACIF5; HEM3_ACTSZ; HEM3_AERPE; HEM3_AGRT5; HEM3_ALCBS; HEM3_ALISL; HEM3_ALKEH; HEM3_ALKMQ; HEM3_ALKOO; HEM3_AQUAE; HEM3_ARATH; HEM3_ARCB4; HEM3_ARCFU; HEM3_ASHGO ChEBI
PUBCHEM_SUBSTANCE_COMMENT pending PDSP via PubChem
biological_use Psychostimulant IBScreen Bioactives IBScreen Bioactives
mechanism Serotoninergic IBScreen Bioactives
biological_use Tranquilizer IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-5-E Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.64 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 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 1200 0.64 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 1200 0.64 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 1200 0.64 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 1200 0.64 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 1200 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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

No pre-computed analogs available. Try a structural similarity search.