UCSF

ZINC13798353

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 33 Yes

Popular Name: Apstatin Apstatin

Find On: PubMed — Wikipedia — Google

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) -1.45 2.49 -47.67 7 10 1 161 460.555 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.92e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPL-1-E Leucine Aminopeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
PEPD-2-E Xaa-Pro Dipeptidase (cluster #2 Of 2), Eukaryotic Eukaryotes 4900 0.23 Binding ≤ 10μM
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.23 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.21 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPL_HUMAN P28838 Leucine Aminopeptidase, Human 300 0.28 Binding ≤ 1μM
AMPL_HUMAN P28838 Leucine Aminopeptidase, Human 300 0.28 Binding ≤ 10μM
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 9000 0.21 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 2900 0.23 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 4100 0.23 Binding ≤ 10μM
PEPD_HUMAN P12955 Xaa-Pro Dipeptidase, Human 4900 0.23 Binding ≤ 10μM

Rings

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