UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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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) 2.46 13.17 -78.68 4 12 0 163 625.767 11 ↓
Mid Mid (pH 6-8) 2.46 11.18 -57.02 3 12 -1 162 624.759 11 ↓
Lo Low (pH 4.5-6) 2.46 11.19 -57.72 5 12 1 160 626.775 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 30 0.23 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 15 0.24 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 15 0.24 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 15 0.24 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 15 0.24 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 15 0.24 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 15 0.24 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 15 0.24 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 15 0.24 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 15 0.24 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 15 0.24 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 15 0.24 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 30 0.23 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 15 0.24 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 15 0.24 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 15 0.24 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 15 0.24 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 15 0.24 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 15 0.24 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 15 0.24 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 15 0.24 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 15 0.24 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 15 0.24 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 15 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) 2.46 13.18 -78.54 4 12 0 163 625.767 11 ↓
Mid Mid (pH 6-8) 2.46 11.22 -57.17 3 12 -1 162 624.759 11 ↓
Lo Low (pH 4.5-6) 2.46 11.21 -57.67 5 12 1 160 626.775 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-10-[(6R)-6-aminooctyl]-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-1,5,8 (4S,7S,10S,13R)-10-[(6R)-6-amino…

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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) 2.95 12.15 -108.61 7 11 2 151 640.87 12 ↓
Mid Mid (pH 6-8) 2.95 10.15 -56.11 6 11 1 149 639.862 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-10-[(6R)-6-aminooctyl]-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-1,5,8 (4S,7S,10S,13R)-10-[(6R)-6-amino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 144 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 144 0.21 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 144 0.21 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 144 0.21 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 144 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 144 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 144 0.21 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 144 0.21 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 144 0.21 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 144 0.21 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 144 0.21 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 144 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 144 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 144 0.21 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 144 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 144 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 144 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 144 0.21 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 144 0.21 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 144 0.21 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 144 0.21 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 144 0.21 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 144 0.21 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) 2.95 12.16 -108.41 7 11 2 151 640.87 12 ↓
Mid Mid (pH 6-8) 2.95 10.2 -56.2 6 11 1 149 639.862 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[4-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5, S-[4-[(4S,7S,10S,13R)-7-[(1-meth…

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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) 2.98 12.57 -51.81 4 11 1 140 642.843 11 ↓
Mid Mid (pH 6-8) 2.98 11.44 -15.74 3 11 0 139 641.835 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[4-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5, S-[4-[(4S,7S,10S,13R)-7-[(1-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 110 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 110 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 110 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 110 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 110 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 110 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 110 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 110 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 110 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 110 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 110 0.22 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 110 0.22 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 110 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 110 0.22 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 110 0.22 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 110 0.22 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 110 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 110 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 110 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 110 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 110 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 110 0.22 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) 2.98 12.84 -56.54 4 11 1 140 642.843 11 ↓
Mid Mid (pH 6-8) 2.98 10.88 -19.99 3 11 0 139 641.835 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-10-(5-methylsulfanylpentyl)- (4S,7S,10S,13R)-7-[(1-methoxyind…

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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) 3.23 13.7 -54.03 4 10 1 123 628.86 11 ↓
Mid Mid (pH 6-8) 3.23 11.7 -17.4 3 10 0 122 627.852 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-10-(5-methylsulfanylpentyl)- (4S,7S,10S,13R)-7-[(1-methoxyind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 326 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 326 0.21 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 326 0.21 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 326 0.21 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 326 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 326 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 326 0.21 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 326 0.21 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 326 0.21 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 326 0.21 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 326 0.21 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 326 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 326 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 326 0.21 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 326 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 326 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 326 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 326 0.21 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 326 0.21 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 326 0.21 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 326 0.21 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 326 0.21 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 326 0.21 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) 3.23 13.71 -53.95 4 10 1 123 628.86 11 ↓
Mid Mid (pH 6-8) 3.23 11.74 -17.4 3 10 0 122 627.852 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-10-(6-methyleneoctyl)-4-[(1R)-1-methylpropyl]-1,5,8, (4S,7S,10S,13R)-7-[(1-methoxyind…

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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) 4.67 14.98 -47.31 4 10 1 123 636.858 12 ↓
Mid Mid (pH 6-8) 4.67 13.85 -11.61 3 10 0 122 635.85 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-10-(6-methyleneoctyl)-4-[(1S)-1-methylpropyl]-1,5,8, (4S,7S,10S,13R)-7-[(1-methoxyind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 1450 0.18 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 1500 0.18 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1450 0.18 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1450 0.18 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1450 0.18 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1450 0.18 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1450 0.18 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1450 0.18 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1450 0.18 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1450 0.18 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1450 0.18 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1450 0.18 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1450 0.18 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) 4.67 15.24 -52 4 10 1 123 636.858 12 ↓
Mid Mid (pH 6-8) 4.67 13.27 -15.44 3 10 0 122 635.85 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-10-octyl-1,5,8,11-tetrazabic (4S,7S,10S,13R)-7-[(1-methoxyind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 61 0.22 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 300 0.20 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 61 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 61 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 61 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 61 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 61 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 61 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 61 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 61 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 61 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 61 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 61 0.22 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 300 0.20 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 61 0.22 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 61 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 61 0.22 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 61 0.22 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 61 0.22 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 61 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 61 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 61 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 61 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 61 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 61 0.22 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) 5.12 15.12 -46.11 4 10 1 123 624.847 12 ↓
Mid Mid (pH 6-8) 5.12 10.78 -14.39 3 10 0 122 623.839 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-10-octyl-1,5,8,11-tetrazabic (4S,7S,10S,13R)-7-[(1-methoxyind…

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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) 5.12 15.14 -46.26 4 10 1 123 624.847 12 ↓
Mid Mid (pH 6-8) 5.12 10.85 -14.48 3 10 0 122 623.839 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-10-(6-oxoheptyl)-1,5,8,11-te (4S,7S,10S,13R)-7-[(1-methoxyind…

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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) 2.76 12.9 -51.53 4 11 1 140 624.803 11 ↓
Mid Mid (pH 6-8) 2.76 11.77 -16.91 3 11 0 139 623.795 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-10-(6-oxoheptyl)-1,5,8,11-te (4S,7S,10S,13R)-7-[(1-methoxyind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.27 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2 0.27 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2 0.27 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 2 0.27 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 2 0.27 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2 0.27 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2 0.27 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2 0.27 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2 0.27 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2 0.27 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2 0.27 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.27 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2 0.27 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2 0.27 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 2 0.27 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 2 0.27 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2 0.27 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2 0.27 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2 0.27 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2 0.27 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2 0.27 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2 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) 2.76 13.17 -56.79 4 11 1 140 624.803 11 ↓
Mid Mid (pH 6-8) 2.76 11.2 -21.98 3 11 0 139 623.795 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 5-[(4S,7S,10S,13R)-7-[(1-methoxy…

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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) 1.95 12.39 -75.81 4 12 0 163 611.74 10 ↓
Mid Mid (pH 6-8) 1.95 10.4 -53.75 3 12 -1 162 610.732 10 ↓
Lo Low (pH 4.5-6) 1.95 10.41 -56.73 5 12 1 160 612.748 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 5-[(4S,7S,10S,13R)-7-[(1-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 282 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 282 0.21 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 282 0.21 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 282 0.21 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 282 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 282 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 282 0.21 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 282 0.21 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 282 0.21 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 282 0.21 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 282 0.21 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 282 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 282 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 282 0.21 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 282 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 282 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 282 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 282 0.21 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 282 0.21 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 282 0.21 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 282 0.21 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 282 0.21 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 282 0.21 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) 1.95 12.4 -75.78 4 12 0 163 611.74 10 ↓
Mid Mid (pH 6-8) 1.95 10.44 -53.76 3 12 -1 162 610.732 10 ↓
Lo Low (pH 4.5-6) 1.95 10.42 -56.64 5 12 1 160 612.748 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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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) 3.03 12.06 -51.9 4 11 1 140 610.776 11 ↓
Mid Mid (pH 6-8) 3.03 10.92 -16.92 3 11 0 139 609.768 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 6 0.26 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 6 0.26 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 6 0.26 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 6 0.26 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 6 0.26 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 6 0.26 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 6 0.26 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 6 0.26 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 6 0.26 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 6 0.26 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 6 0.26 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 6 0.26 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 6 0.26 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 6 0.26 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 6 0.26 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 6 0.26 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 6 0.26 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 6 0.26 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 6 0.26 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 6 0.26 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 6 0.26 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 6 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) 3.03 12.32 -56.15 4 11 1 140 610.776 11 ↓
Mid Mid (pH 6-8) 3.03 10.36 -19.44 3 11 0 139 609.768 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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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) 2.00 9.32 -59.08 6 13 1 172 641.79 11 ↓
Mid Mid (pH 6-8) 2.00 8.18 -24.48 5 13 0 171 640.782 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 6-[(4S,7S,10S,13R)-7-[(1-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 4 0.26 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.2 0.30 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 0.2 0.30 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 0.2 0.30 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.2 0.30 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.2 0.30 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.2 0.30 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.2 0.30 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.2 0.30 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.2 0.30 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.2 0.30 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.2 0.30 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 4 0.26 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.2 0.30 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 0.2 0.30 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 0.2 0.30 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.2 0.30 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.2 0.30 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.2 0.30 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.2 0.30 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.2 0.30 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.2 0.30 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.2 0.30 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.2 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) 2.00 9.58 -64.49 6 13 1 172 641.79 11 ↓
Mid Mid (pH 6-8) 2.00 7.61 -29.62 5 13 0 171 640.782 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-10-(6-oxooctyl)-1,5,8,11-tet (4S,7S,10S,13R)-7-[(1-methoxyind…

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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) 3.26 13.73 -51.54 4 11 1 140 638.83 12 ↓
Mid Mid (pH 6-8) 3.26 12.59 -16.8 3 11 0 139 637.822 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-10-(6-oxooctyl)-1,5,8,11-tet (4S,7S,10S,13R)-7-[(1-methoxyind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 1 0.27 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.27 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1 0.27 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1 0.27 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1 0.27 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1 0.27 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1 0.27 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1 0.27 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1 0.27 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1 0.27 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1 0.27 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1 0.27 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 1 0.27 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1 0.27 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1 0.27 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1 0.27 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1 0.27 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1 0.27 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1 0.27 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1 0.27 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1 0.27 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1 0.27 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1 0.27 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1 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) 3.26 13.99 -56.8 4 11 1 140 638.83 12 ↓
Mid Mid (pH 6-8) 3.26 12.03 -21.72 3 11 0 139 637.822 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 2.26 12.47 -56.38 4 12 1 149 626.775 11 ↓
Mid Mid (pH 6-8) 2.26 10.48 -18.06 3 12 0 148 625.767 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 74 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 74 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 74 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 74 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 74 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 74 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 74 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 74 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 74 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 74 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 74 0.22 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 74 0.22 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 74 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 74 0.22 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 74 0.22 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 74 0.22 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 74 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 74 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 74 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 74 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 74 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 74 0.22 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) 2.26 12.49 -56.25 4 12 1 149 626.775 11 ↓
Mid Mid (pH 6-8) 2.26 10.53 -18.05 3 12 0 148 625.767 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 2.77 13.01 -52.17 4 12 1 149 640.802 12 ↓
Mid Mid (pH 6-8) 2.77 11.88 -16.85 3 12 0 148 639.794 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 0.8 0.28 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.4 0.29 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 0.4 0.29 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 0.4 0.29 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.4 0.29 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.4 0.29 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.4 0.29 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.4 0.29 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.4 0.29 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.4 0.29 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.4 0.29 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.4 0.29 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 0.8 0.28 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.4 0.29 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 0.4 0.29 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 0.4 0.29 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.4 0.29 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.4 0.29 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.4 0.29 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.4 0.29 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.4 0.29 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.4 0.29 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.4 0.29 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.4 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) 2.77 13.28 -57.31 4 12 1 149 640.802 12 ↓
Mid Mid (pH 6-8) 2.77 11.31 -21.46 3 12 0 148 639.794 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5, N-[4-[(4S,7S,10S,13R)-7-[(1-meth…

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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) 1.35 10.03 -60.45 5 12 1 152 625.791 10 ↓
Mid Mid (pH 6-8) 1.35 8.05 -24.15 4 12 0 151 624.783 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5, N-[4-[(4S,7S,10S,13R)-7-[(1-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2000 0.18 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2000 0.18 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2000 0.18 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 2000 0.18 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 2000 0.18 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2000 0.18 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2000 0.18 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2000 0.18 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2000 0.18 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2000 0.18 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2000 0.18 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) 1.35 10.04 -60.39 5 12 1 152 625.791 10 ↓
Mid Mid (pH 6-8) 1.35 8.08 -24.33 4 12 0 151 624.783 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1R)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 7-[(4S,7S,10S,13R)-7-[(1-methoxy…

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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 13.7 -78.93 4 12 0 163 639.794 12 ↓
Mid Mid (pH 6-8) 2.96 12.56 -53.59 3 12 -1 162 638.786 12 ↓
Lo Low (pH 4.5-6) 2.96 11.72 -52.98 5 12 1 160 640.802 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4S,7S,10S,13R)-7-[(1-methoxyindol-3-yl)methyl]-4-[(1S)-1-methylpropyl]-3,6,9,12-tetraoxo-1,5,8,1 7-[(4S,7S,10S,13R)-7-[(1-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-2-E Histone Deacetylase 10 (cluster #2 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 848 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 848 0.18 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 848 0.18 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 848 0.18 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 848 0.18 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 848 0.18 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 848 0.18 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 848 0.18 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 848 0.18 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 848 0.18 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 848 0.18 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 848 0.18 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 848 0.18 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 848 0.18 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 848 0.18 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 848 0.18 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 848 0.18 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 848 0.18 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 848 0.18 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 848 0.18 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 848 0.18 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 848 0.18 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 848 0.18 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) 2.96 13.96 -81.24 4 12 0 163 639.794 12 ↓
Mid Mid (pH 6-8) 2.96 12 -55.95 3 12 -1 162 638.786 12 ↓
Lo Low (pH 4.5-6) 2.96 11.99 -57.36 5 12 1 160 640.802 12 ↓

Parameters Provided:

ring.id = 93449
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 = 93449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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