UCSF

ZINC08836022

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2007 33 No

Popular Name: 1-[(4-methyl-3H-quinazolin-2-ylidene)amino-(phenylcarbamoylamino)methylene]-3-phenyl-urea 1-[(4-methyl-3H-quinazolin-2-yli…

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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) 4.38 10.56 -63.88 3 9 -1 127 438.471 6 ↓
Hi High (pH 8-9.5) 4.75 12.86 -65.17 3 9 -1 122 438.471 5 ↓
Mid Mid (pH 6-8) 4.75 13.6 -18.43 4 9 0 120 439.479 5 ↓
Lo Low (pH 4.5-6) 4.38 11.55 -25.31 4 9 0 128 439.479 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 3000 0.23 Binding ≤ 10μM

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

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