UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41636107
41636107
41654561
41654561

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011537 DNC011537

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 1400 0.91 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) 1.94 3.91 -2.58 0 1 0 3 125.215 4 ↓

Analogs

41654501
41654501
41654507
41654507

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-prop-2-ynyl-pentan-3-amine N-methyl-N-prop-2-ynyl-pentan-3-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 2400 0.79 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 180 0.94 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) 2.25 4.57 -2.28 0 1 0 3 139.242 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pentanamine, N-methyl-N-2-propynyl-, hydrochloride; LS-101537; N-(2-Pentyl)-N-methylpropargylamine hydrochloride; N-Methyl-N-2-propynyl-2-pentanamine hydrochloride 2-Pentanamine, N-methyl-N-2-prop…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 5600 0.74 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 5600 0.74 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) 2.27 4.66 -2.25 0 1 0 3 139.242 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pentanamine, N-methyl-N-2-propynyl-, hydrochloride; LS-101537; N-(2-Pentyl)-N-methylpropargylamine hydrochloride; N-Methyl-N-2-propynyl-2-pentanamine hydrochloride 2-Pentanamine, N-methyl-N-2-prop…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 5600 0.74 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 5600 0.74 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) 2.27 4.31 -2.45 0 1 0 3 139.242 4 ↓

Analogs

13727762
13727762
41654501
41654501
41654507
41654507
41654531
41654531
41654542
41654542

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Butanamine, N-methyl-N-2-propynyl-, hydrochloride; LS-45590; N-(2-Butyl)-N-methylpropargylamine hydrochloride; N-Methyl-N-2-propynyl-2-butanamine hydrochloride 2-Butanamine, N-methyl-N-2-propy…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 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) 1.71 3.87 -2.36 0 1 0 3 125.215 3 ↓

Analogs

41654501
41654501
41654507
41654507
41654531
41654531
41654542
41654542
42011948
42011948

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Butanamine, N-methyl-N-2-propynyl-, hydrochloride; LS-45590; N-(2-Butyl)-N-methylpropargylamine hydrochloride; N-Methyl-N-2-propynyl-2-butanamine hydrochloride 2-Butanamine, N-methyl-N-2-propy…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 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) 1.71 3.96 -2.34 0 1 0 3 125.215 3 ↓

Analogs

39268877
39268877

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011582 DNC011582

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 370 0.90 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) 2.44 4.68 -2.5 0 1 0 3 139.242 5 ↓

Parameters Provided:

target.name = AOFB-5-E
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 'AOFB-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=AOFB-5-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results