UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(E)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]propyl]-N-[3-[(Z)-2,3-dihydro-1H-py N-[3-[(E)-2,3-dihydro-1H-pyrrolo…

Find On: PubMed — Wikipedia — Google

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 331 0.24 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 267 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 330.369541 0.24 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 267 0.24 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 330.369541 0.24 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 267 0.24 Binding ≤ 10μM

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) -3.19 15.51 -86.82 2 8 2 78 511.674 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 561 0.24 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 81 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560.7 0.24 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 81.2830516 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560.7 0.24 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 81.2830516 0.27 Binding ≤ 10μM

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) -2.28 16.84 -163.82 3 7 3 62 498.699 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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 18 0.27 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 17.9473363 0.27 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 5.88843655 0.29 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 17.9473363 0.27 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 5.88843655 0.29 Binding ≤ 10μM

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) -2.08 17.08 -84.17 2 8 2 78 539.728 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 7 0.28 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6.69884609 0.28 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.6 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6.69884609 0.28 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.6 0.27 Binding ≤ 10μM

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) -1.77 16.95 -84.85 2 8 2 78 551.739 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propyl]-5-[(3R)-dithiola N-[3-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2840 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2580 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2837.91903 0.26 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2576.32116 0.26 Binding ≤ 10μM

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) 1.32 13.38 -42.54 2 5 1 58 466.096 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propyl]-5-[(3S)-dithiola N-[3-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2840 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2580 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 2837.91903 0.26 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2576.32116 0.26 Binding ≤ 10μM

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) 1.32 13.41 -42.63 2 5 1 58 466.096 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octan-1-amine 8-[(Z)-(6-chloro-2,3-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

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 130 0.40 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 127.93813 0.40 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 11.8576875 0.46 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 127.93813 0.40 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 11.8576875 0.46 Binding ≤ 10μM

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) 0.62 9.91 -81.64 4 4 2 56 348.922 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[8-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octyl]-5-[(3R)-dithiolan N-[8-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 468 0.25 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 467.735141 0.25 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.66239289 0.33 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 467.735141 0.25 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.66239289 0.33 Binding ≤ 10μM

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) 3.61 17.28 -42.1 2 5 1 58 536.231 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[8-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]octyl]-5-[(3S)-dithiolan N-[8-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 468 0.25 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 467.735141 0.25 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.66239289 0.33 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 467.735141 0.25 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.66239289 0.33 Binding ≤ 10μM

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) 3.61 17.3 -42.3 2 5 1 58 536.231 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[7-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptyl]-5-[(3R)-dithiola N-[7-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1941 0.24 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 14 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1940 0.24 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 14 0.32 Binding ≤ 10μM

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) 3.11 16.5 -41.84 2 5 1 58 522.204 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[7-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptyl]-5-[(3S)-dithiola N-[7-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1941 0.24 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 14 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1940 0.24 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 14 0.32 Binding ≤ 10μM

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) 3.11 16.52 -41.98 2 5 1 58 522.204 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentan-1-amine 5-[(Z)-(6-chloro-2,3-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

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 170 0.45 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 165.958691 0.45 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 185.780446 0.45 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 165.958691 0.45 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 185.780446 0.45 Binding ≤ 10μM

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) -0.90 7.56 -89.46 4 4 2 56 306.841 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexyl]-5-[(3R)-dithiolan N-[6-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 743 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.26 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 25.7632116 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.26 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 25.7632116 0.32 Binding ≤ 10μM

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) 2.60 15.72 -43.06 2 5 1 58 508.177 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexyl]-5-[(3S)-dithiolan N-[6-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 743 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.26 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 25.7632116 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 740 0.26 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 25.7632116 0.32 Binding ≤ 10μM

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) 2.60 15.74 -43.24 2 5 1 58 508.177 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butyl]-5-[(3R)-dithiolan N-[4-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4581 0.24 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 168.655303 0.31 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4580 0.24 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 168.655303 0.31 Binding ≤ 10μM

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) 1.59 14.15 -44.37 2 5 1 58 480.123 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]butyl]-5-[(3S)-dithiolan N-[4-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4581 0.24 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 168.655303 0.31 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4580 0.24 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 168.655303 0.31 Binding ≤ 10μM

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) 1.59 14.18 -44.5 2 5 1 58 480.123 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]hexan-1-amine 6-[(Z)-(6-chloro-2,3-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

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 1490 0.37 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 384 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 380 0.41 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1485.93564 0.37 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 380 0.41 Binding ≤ 10μM

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) -0.39 8.35 -85.99 4 4 2 56 320.868 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentyl]-5-[(3R)-dithiola N-[5-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4385 0.23 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 53 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4380 0.23 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 53 0.32 Binding ≤ 10μM

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) 2.10 14.93 -42.43 2 5 1 58 494.15 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]pentyl]-5-[(3S)-dithiola N-[5-[(Z)-(6-chloro-2,3-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4385 0.23 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 53 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4380 0.23 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 53 0.32 Binding ≤ 10μM

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) 2.10 14.96 -42.63 2 5 1 58 494.15 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]propan-1-amine 3-[(Z)-(6-chloro-2,3-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.68 6 -102.46 4 4 2 56 278.787 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(Z)-(6-chloro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylidene)amino]heptan-1-amine 7-[(Z)-(6-chloro-2,3-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

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 4064 0.33 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 711 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 710 0.37 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 4060 0.33 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 710 0.37 Binding ≤ 10μM

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) 0.11 9.13 -83.18 4 4 2 56 334.895 8 ↓

Parameters Provided:

ring.id = 465912
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 465912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=465912&filter.purchasability=annotated

Embed Link to Results