UCSF

ZINC01544798

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 20 Yes

Popular Name: 4-AMINO-5-CHLORO-2-METHOXYBENZOIC ACID 2-(DIETHYLAMINO)ETHYL ESTER HYDROCHLORIDE 4-AMINO-5-CHLORO-2-METHOXYBENZOI…

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CAS Number: 137196-67-9

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) 3.05 7.38 -36.16 3 5 1 66 301.794 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 126 0.48 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 205 0.47 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.50 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 77 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 125.892541 0.48 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 205 0.47 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 205 0.47 Binding ≤ 1μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 5.3 0.58 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 6.30957344 0.57 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 125.892541 0.48 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 205 0.47 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 205 0.47 Binding ≤ 10μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 5.3 0.58 Binding ≤ 10μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 6.30957344 0.57 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 77 0.50 Functional ≤ 10μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 77 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Ligand-gated ion channel transport
Serotonin receptors

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

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