UCSF

ZINC13508164

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 21 No

Popular Name: DNC012015 DNC012015

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Other Names:

KELATORPHAN

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) -1.23 2.91 -57.3 3 7 -1 119 293.299 7 ↓
Hi High (pH 8-9.5) -1.23 4.12 -124.83 2 7 -2 121 292.291 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPN-2-E Aminopeptidase N (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
DPP3-1-E Dipeptidyl Peptidase III (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPN_PIG P15145 Aminopeptidase N, Pig 2.9 0.57 Binding ≤ 1μM
DPP3_RAT O55096 Dipeptidyl Peptidase III, Rat 1 0.60 Binding ≤ 1μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 1 0.60 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 1.8 0.58 Binding ≤ 1μM
AMPN_PIG P15145 Aminopeptidase N, Pig 2.9 0.57 Binding ≤ 10μM
DPP3_RAT O55096 Dipeptidyl Peptidase III, Rat 1 0.60 Binding ≤ 10μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 1 0.60 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 1.8 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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

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