UCSF

ZINC16450314

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 28th, 2008 14 No

Popular Name: 1-(2-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE 1-(2-CHLOROPHENYL)BIGUANIDE HYDR…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 137588-53-5 , 19579-44-3

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) 0.95 5.29 -26.21 7 5 1 100 212.664 4 ↓
Ref Reference (pH 7) 0.82 5.33 -26.77 7 5 1 102 212.664 3 ↓
Mid Mid (pH 6-8) 0.95 5.81 -4.83 6 5 0 98 211.656 4 ↓
Mid Mid (pH 6-8) 0.95 5.27 -8.52 6 5 0 98 211.656 4 ↓
Lo Low (pH 4.5-6) 0.82 5.26 -7.27 6 5 0 100 211.656 3 ↓
Lo Low (pH 4.5-6) 0.82 5.22 -38.93 7 5 1 102 212.664 3 ↓
Lo Low (pH 4.5-6) 0.82 5.19 -94.87 8 5 2 104 213.672 3 ↓
Lo Low (pH 4.5-6) 0.82 5.7 -33.05 7 5 1 102 212.664 3 ↓
Lo Low (pH 4.5-6) 0.82 5.54 -11.17 6 5 0 100 211.656 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 231-234? Alfa-Aesar
Melting_Point 231-234° Alfa-Aesar
PUBCHEM_PATENT_ID EP1023036A2; US4183956; US4219567; US4283555 IBM Patent Data

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 62 0.72 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 62 0.72 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 62 0.72 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 62 0.72 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 62 0.72 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 62 0.72 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 62 0.72 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 62 0.72 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 62 0.72 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 62 0.72 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 62 0.72 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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