UCSF

ZINC16051731

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 14th, 2008 16 No

Popular Name: 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID 2-(3-GUANIDINOPHENYL)-3-MERCAPTO…

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Other Names:

DNC007920

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) 0.86 4.83 -60.63 5 5 0 104 239.3 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.01e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPB1-1-E Carboxypeptidase B (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.65 Binding ≤ 10μM
CBPB2-1-E Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
CBPN-1-E Carboxypeptidase N, Catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBPB1_PIG P09955 Carboxypeptidase B, Pig 137 0.60 Binding ≤ 1μM
CBPB2_HUMAN Q96IY4 Carboxypeptidase B2 Isoform A, Human 3 0.75 Binding ≤ 1μM
CBPN_HUMAN P15169 Carboxypeptidase N, Catalytic Subunit, Human 3 0.75 Binding ≤ 1μM
CBPB1_PIG P09955 Carboxypeptidase B, Pig 137 0.60 Binding ≤ 10μM
CBPB2_HUMAN Q96IY4 Carboxypeptidase B2 Isoform A, Human 3 0.75 Binding ≤ 10μM
CBPN_HUMAN P15169 Carboxypeptidase N, Catalytic Subunit, Human 3 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Insulin processing
Metabolism of Angiotensinogen to Angiotensins

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

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