UCSF

ZINC00291743

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 15 Yes

Popular Name: 2-Benzylsuccinic acid 2-Benzylsuccinic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21307-97-1 , 36092-42-9 , 36092-42-9/884-33-3 , 3972-36-9 , 884-33-3

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) 1.25 6.05 -127.16 0 4 -2 80 206.197 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.47e+00 g/l DrugBank-experimental
Melting_Point 161-163? Alfa-Aesar
Melting_Point 161-163° Alfa-Aesar
Purity 95% Fluorochem
UniProt Database Links CBP1_SABMA ChEBI
Patent Database Links EP0967204; EP1179342; US2002052422; US2003012817 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.60 Binding ≤ 10μM
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
CBPA3-1-E Mast Cell Carboxypeptidase A (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
CBPB1-2-E Carboxypeptidase B (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBPA1_HUMAN P15085 Carboxypeptidase A1, Human 400 0.60 Binding ≤ 1μM
CBPA1_BOVIN P00730 Carboxypeptidase A1, Bovin 500 0.59 Binding ≤ 1μM
CBPA3_HUMAN P15088 Mast Cell Carboxypeptidase A, Human 450 0.59 Binding ≤ 1μM
CBPA1_HUMAN P15085 Carboxypeptidase A1, Human 400 0.60 Binding ≤ 10μM
CBPA1_BOVIN P00730 Carboxypeptidase A1, Bovin 500 0.59 Binding ≤ 10μM
CBPB1_HUMAN P15086 Carboxypeptidase B, Human 10000 0.47 Binding ≤ 10μM
CBPB2_HUMAN Q96IY4 Carboxypeptidase B2 Isoform A, Human 1600 0.54 Binding ≤ 10μM
CBPA3_HUMAN P15088 Mast Cell Carboxypeptidase A, Human 450 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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