UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-Amidinophenyl p-(6-amidino-2-indolyl)phenyl ether dihydrochloride p-Amidinophenyl p-(6-amidino-2-i…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3000 0.28 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) 2.33 -4.8 -75.87 9 6 2 128 371.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A07614565-001-01-3 BRD-A07614565-001-01-3

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 500 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) 4.93 7.67 -11.52 2 5 0 67 405.885 6 ↓
Hi High (pH 8-9.5) 4.93 8.42 -49.1 1 5 -1 70 404.877 6 ↓
Mid Mid (pH 6-8) 4.93 8.16 -38.38 3 5 1 69 406.893 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A07614565-001-01-3 BRD-A07614565-001-01-3

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 500 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) 4.93 7.67 -11.07 2 5 0 67 405.885 6 ↓
Hi High (pH 8-9.5) 4.93 8.43 -49.14 1 5 -1 70 404.877 6 ↓
Mid Mid (pH 6-8) 4.93 8.17 -40.81 3 5 1 69 406.893 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,5-dihydro-1H-imidazol-2-yl)-6-[2-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-indol-2-yl]vinyl]-1H-indo 2-(4,5-dihydro-1H-imidazol-2-yl)…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 10000 0.23 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 -7.75 -69.42 6 6 2 83 396.498 4 ↓

Analogs

13283040
13283040

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[phenyl-(8-quinolylamino)methyl]quinolin-8-ol 7-[phenyl-(8-quinolylamino)methy…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3900 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) 4.62 -2.32 -12.16 2 4 0 58 377.447 4 ↓

Analogs

8617650
8617650

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(S)-phenyl-(8-quinolylamino)methyl]quinolin-8-ol 7-[(S)-phenyl-(8-quinolylamino)m…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3900 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) 4.62 9.31 -12.18 2 4 0 58 377.447 4 ↓

Analogs

4123935
4123935
4123936
4123936
19843005
19843005
19843007
19843007
38229
38229

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(phenyl(2-pyridinylamino)methyl)-8-quinolinol; nsc84094 7-(phenyl(2-pyridinylamino)methy…

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 1600 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) 3.76 -2.26 -38.13 3 4 1 59 328.395 4 ↓
Lo Low (pH 4.5-6) 3.76 -2.07 -79.73 4 4 2 60 329.403 4 ↓

Analogs

38229
38229

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(phenyl(2-pyridinylamino)methyl)-8-quinolinol; nsc84094 7-(phenyl(2-pyridinylamino)methy…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 1600 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) 3.76 7.85 -10.87 2 4 0 58 327.387 4 ↓
Lo Low (pH 4.5-6) 3.76 8.22 -36.99 3 4 1 59 328.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A52545937-001-01-4 BRD-A52545937-001-01-4

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 5000 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) 4.49 -0.23 -12.26 2 4 0 58 395.384 5 ↓
Lo Low (pH 4.5-6) 4.49 -0.13 -42.55 3 4 1 59 396.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A52545937-001-01-4 BRD-A52545937-001-01-4

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 5000 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) 4.49 -0.25 -13.2 2 4 0 58 395.384 5 ↓
Lo Low (pH 4.5-6) 4.49 -0.14 -39.44 3 4 1 59 396.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A49663383-001-01-0 BRD-A49663383-001-01-0

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3900 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) 3.71 -1.86 -11.95 2 4 0 58 345.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A49663383-001-01-0 BRD-A49663383-001-01-0

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BXA1-3-B Botulinum Neurotoxin Type A (cluster #3 Of 3), Bacterial Bacteria 3900 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) 3.71 -1.83 -11.73 2 4 0 58 345.377 4 ↓

Parameters Provided:

target.name = BXA1-3-B
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'BXA1-3-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=BXA1-3-B&target.type=B10&filter.purchasability=purchasable

Embed Link to Results