UCSF

ZINC66066582

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 39 No

Popular Name: N-[4-[(Z)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]butyl]-N-[3-[(Z)-2,3-dihydro-1H-pyr N-[4-[(Z)-2,3-dihydro-1H-pyrrolo…

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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) -2.92 16.35 -84.57 2 8 2 78 525.701 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 21 0.28 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 Binding ≤ 10μM

Rings

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

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