UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxy-benzoic 5-[4-(3,5-dimethoxyphenyl)triazo…

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) 2.96 5.06 -62.96 1 8 -1 110 340.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-chloro-2-methoxy-phenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-amine 5-(5-chloro-2-methoxy-phenyl)-3-…

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) 4.78 8.31 -11.5 2 5 0 66 403.191 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-chloro-2-methoxy-phenyl)-3-(2,4-dichlorophenyl)triazol-4-amine 5-(5-chloro-2-methoxy-phenyl)-3-…

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) 4.57 7.82 -11.18 2 5 0 66 369.639 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chloro-4-fluoro-phenyl)-5-(4-methoxyphenyl)triazol-4-amine 3-(2-chloro-4-fluoro-phenyl)-5-(…

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) 3.44 6.88 -11.55 2 5 0 66 318.739 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)triazol-4-amine 5-(2,4-dichlorophenyl)-3-(4-meth…

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) 3.75 7.21 -10.57 2 5 0 66 335.194 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-4-chloro-6-[1-(2,4-dichlorophenyl)-5-imino-triazolidin-4-ylidene]cyclohexa-2,4-dien-1-one (6E)-4-chloro-6-[1-(2,4-dichloro…

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) 4.29 5.69 -11.26 3 5 0 77 355.612 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-4-chloro-6-[1-[2-chloro-4-(trifluoromethyl)phenyl]-5-imino-triazolidin-4-ylidene]cyclohexa-2,4- (6E)-4-chloro-6-[1-[2-chloro-4-(…

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) 4.51 6.17 -11.7 3 5 0 77 389.164 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[5-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]acetamide N-[4-[5-amino-1-[2-fluoro-4-(tri…

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) 2.82 6.92 -21.47 3 6 0 86 379.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-aminophenyl)-3-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-amine 5-(4-aminophenyl)-3-[2-fluoro-4-…

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) 2.68 5.89 -13.48 4 5 0 83 337.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-amino-4-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-1-yl]benzenesulfonamide 4-[5-amino-4-[2-fluoro-4-(triflu…

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) 2.09 2.92 -18.84 4 7 0 117 401.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine 3-[2-fluoro-4-(trifluoromethyl)p…

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) 3.66 7.31 -13.13 2 5 0 66 352.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dimethoxyphenyl)-3-phenyl-triazol-4-amine 5-(3,4-dimethoxyphenyl)-3-phenyl…

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) 2.05 6.16 -13.95 2 6 0 75 296.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[1-[3,5-bis(hydroxymethyl)phenyl]triazol-4-yl]phenyl]-8-(hydroxyamino)-8-oxo-octanamide N-[3-[1-[3,5-bis(hydroxymethyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.31 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 1320 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 5.7 0.34 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 5.8 0.34 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 27.8 0.31 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 3.3 0.35 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1.9 0.36 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 5.7 0.34 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 5.8 0.34 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 27.8 0.31 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 3.3 0.35 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1.9 0.36 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1320 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) 2.33 2.41 -34.97 5 10 0 150 467.526 12 ↓

Parameters Provided:

ring.id = 38878
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 = 38878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38878&filter.purchasability=annotated

Embed Link to Results