UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-fluoro-1h-indol-3-yl)methanamine (5-fluoro-1h-indol-3-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.71 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) 0.44 2.6 -47.56 4 2 1 43 165.191 1 ↓

Analogs

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Popular Name: 5-FLUORO-N,N-DIMETHYLTRYPTAMINE 5-FLUORO-N,N-DIMETHYLTRYPTAMINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.66 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) 1.46 7.39 -38.9 2 2 1 20 207.272 3 ↓

Analogs

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Popular Name: 3-(5-Fluoro-1h-indol-3-yl)propylamine 3-(5-Fluoro-1h-indol-3-yl)propyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.62 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) 0.76 4.21 -45.86 4 2 1 43 193.245 3 ↓

Analogs

3630932
3630932
3639215
3639215
4228059
4228059
39123524
39123524
39123528
39123528

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Popular Name: Flufenamic acid Flufenamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.51 Binding ≤ 10μM
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.39 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) 4.84 8.56 -47.96 1 3 -1 52 280.225 4 ↓

Analogs

39123556
39123556

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Popular Name: Benzoic acid, 4-nitro-2-[[3-(trifluoromethyl)phenyl]amino]- Benzoic acid, 4-nitro-2-[[3-(tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 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) 4.78 8.22 -40.18 1 6 -1 98 325.222 5 ↓

Analogs

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Popular Name: 5-Fluorotryptamine hydrochloride 5-Fluorotryptamine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 130 0.74 Functional ≤ 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) 0.24 3.43 -47.2 4 2 1 43 179.218 2 ↓

Analogs

39123547
39123547
39123554
39123554
39123557
39123557
42803642
42803642

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Popular Name: Benzoic acid, 5-chloro-2-[[3-(trifluoromethyl)phenyl]amino]- Benzoic acid, 5-chloro-2-[[3-(tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.39 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) 5.50 8.04 -47.51 1 3 -1 52 314.67 4 ↓

Parameters Provided:

annotation.name = PERM_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PERM\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=PERM_HUMAN&filter.purchasability=purchasable

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