UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-oxo-3-phenyl-propyl)-1,4,7,10-tetrazabicy (3S,6S,9S,12R)-3-[(1R)-1-methylp…

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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) 2.67 12.92 -23.7 3 10 0 142 596.769 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-oxo-3-phenyl-propyl)-1,4,7,10-tetrazabicy (3S,6S,9S,12R)-3-[(1S)-1-methylp…

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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 419 0.21 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 419 0.21 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.21 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 50 0.24 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 400 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 419 0.21 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 419 0.21 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 419 0.21 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 419 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 419 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 419 0.21 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 419 0.21 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 419 0.21 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 419 0.21 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 419 0.21 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 419 0.21 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 50 0.24 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 400 0.21 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 419 0.21 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 2000 0.19 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 419 0.21 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 419 0.21 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 2000 0.19 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 419 0.21 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 2000 0.19 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 419 0.21 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 2000 0.19 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 419 0.21 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 419 0.21 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 419 0.21 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 419 0.21 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 419 0.21 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 419 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) 2.67 12.9 -23.69 3 10 0 142 596.769 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(3,3-dimethyl-2-oxo-butyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazab (3S,6S,9S,12R)-6-(3,3-dimethyl-2…

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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) 2.57 10.96 -20.92 3 10 0 142 562.752 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(3,3-dimethyl-2-oxo-butyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazab (3S,6S,9S,12R)-6-(3,3-dimethyl-2…

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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 444 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 444 0.22 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 45 0.26 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 100 0.25 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 444 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 444 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 444 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 444 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 444 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 444 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 444 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 444 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 444 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 444 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 444 0.22 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 45 0.26 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 100 0.25 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 444 0.22 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 2000 0.20 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 444 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 444 0.22 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 2000 0.20 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 444 0.22 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 2000 0.20 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 444 0.22 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 2000 0.20 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 444 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 444 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 444 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 444 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 444 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 444 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) 2.57 10.94 -20.98 3 10 0 142 562.752 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-6-(4-chloro-3-quinolyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicycl (3S,6R,9S,12R)-6-(4-chloro-3-qui…

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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) 3.92 12.45 -19.85 3 10 0 138 626.198 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-6-(4-chloro-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicycl (3S,6R,9S,12R)-6-(4-chloro-3-qui…

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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 67 0.23 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 67 0.23 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.23 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 2 0.28 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 50 0.23 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 300 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 67 0.23 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 67 0.23 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 67 0.23 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 67 0.23 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 300 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 67 0.23 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 300 0.21 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 300 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 67 0.23 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 67 0.23 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 67 0.23 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 67 0.23 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 67 0.23 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 67 0.23 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 2 0.28 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 50 0.23 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 67 0.23 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 300 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 67 0.23 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 67 0.23 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 300 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 67 0.23 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 300 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 67 0.23 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 300 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 67 0.23 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 67 0.23 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 67 0.23 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 67 0.23 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 67 0.23 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 67 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) 3.92 12.42 -19.89 3 10 0 138 626.198 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10. (3S,6R,9S,12R)-3-[(1R)-1-methylp…

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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) 2.40 13.45 -23.89 3 10 0 142 582.742 12 ↓
Hi High (pH 8-9.5) 2.81 9.58 -49.88 3 10 -1 148 581.734 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10. (3S,6R,9S,12R)-3-[(1S)-1-methylp…

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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 257 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.21 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 257 0.22 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.22 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 20 0.26 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 200 0.22 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.21 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 257 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 257 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 257 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 257 0.22 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.21 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 257 0.22 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.21 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.21 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 257 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 257 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 257 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 257 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 257 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 257 0.22 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 20 0.26 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 200 0.22 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 257 0.22 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.21 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 257 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 257 0.22 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.21 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 257 0.22 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.21 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 257 0.22 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.21 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 257 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 257 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 257 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 257 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 257 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 257 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) 2.40 13.42 -23.83 3 10 0 142 582.742 12 ↓
Hi High (pH 8-9.5) 2.81 12.95 -75.45 3 10 -1 148 581.734 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1H-indol-3-ylmethyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicycl (3S,6S,9S,12R)-6-(1H-indol-3-ylm…

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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) 3.38 12.19 -21.45 4 10 0 140 593.769 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1H-indol-3-ylmethyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicycl (3S,6S,9S,12R)-6-(1H-indol-3-ylm…

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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 0.28 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 1 0.29 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.28 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2 0.28 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2 0.28 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 2 0.28 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 2 0.28 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2 0.28 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2 0.28 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2 0.28 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2 0.28 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2 0.28 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2 0.28 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 1 0.29 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.28 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 2 0.28 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 2 0.28 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 2 0.28 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 2 0.28 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 2 0.28 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 2 0.28 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 2 0.28 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 2 0.28 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 2 0.28 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 2 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) 3.38 12.17 -21.44 4 10 0 140 593.769 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1R)-1-methylpropyl]-6-[2-(2-nitrophenyl)-2-oxo-ethyl]-9-(6-oxooctyl)-1,4,7,10-tet (3S,6S,9S,12R)-3-[(1R)-1-methylp…

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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 12.55 -28.39 3 13 0 188 627.739 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1S)-1-methylpropyl]-6-[2-(2-nitrophenyl)-2-oxo-ethyl]-9-(6-oxooctyl)-1,4,7,10-tet (3S,6S,9S,12R)-3-[(1S)-1-methylp…

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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 91 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 91 0.22 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 33 0.23 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 91 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 91 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 91 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 91 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 91 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 91 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 91 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 91 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 91 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 91 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 91 0.22 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 33 0.23 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 91 0.22 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 91 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 91 0.22 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 91 0.22 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 91 0.22 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 91 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 91 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 91 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 91 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 91 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 91 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) 2.76 12.59 -28.58 3 13 0 188 627.739 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1-methoxy-4-oxo-3-quinolyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetraz (3S,6S,9S,12R)-6-(1-methoxy-4-ox…

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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) 1.91 13.29 -26.28 3 12 0 156 637.778 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1-methoxy-4-oxo-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetraz (3S,6S,9S,12R)-6-(1-methoxy-4-ox…

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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 86 0.22 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.18 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 0.18 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.23 Binding ≤ 10μM
Q7YY76-1-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
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 4 0.26 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 3.8 0.26 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 86 0.22 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 86 0.22 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 86 0.22 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 86 0.22 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 86 0.22 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 86 0.22 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 86 0.22 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 86 0.22 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 86 0.22 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 86 0.22 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 86 0.22 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 4 0.26 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 3.8 0.26 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 86 0.22 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 1500 0.18 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 86 0.22 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 86 0.22 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 1500 0.18 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 86 0.22 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 1500 0.18 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 86 0.22 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 1500 0.18 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 86 0.22 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 86 0.22 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 86 0.22 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 86 0.22 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 86 0.22 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 86 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) 1.91 13.28 -26.3 3 12 0 156 637.778 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenoxyethyl)-1,4,7,10-tetrazabicyclo[10. (3S,6S,9S,12R)-3-[(1R)-1-methylp…

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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) 3.38 11.69 -20.02 3 10 0 134 584.758 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-6-(2-phenoxyethyl)-1,4,7,10-tetrazabicyclo[10. (3S,6S,9S,12R)-3-[(1S)-1-methylp…

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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 34 0.25 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC2-3-E Histone Deacetylase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.25 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 3 0.28 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 34 0.25 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 34 0.25 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 34 0.25 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 34 0.25 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 34 0.25 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 34 0.25 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 34 0.25 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 34 0.25 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 34 0.25 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 34 0.25 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 34 0.25 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 3 0.28 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 34 0.25 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 34 0.25 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 34 0.25 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 34 0.25 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 34 0.25 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 34 0.25 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 34 0.25 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 34 0.25 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 34 0.25 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 34 0.25 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 34 0.25 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) 3.38 11.67 -20.01 3 10 0 134 584.758 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1-ethyl-4-oxo-3-quinolyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazab (3S,6S,9S,12R)-6-(1-ethyl-4-oxo-…

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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) 2.33 14.27 -29.16 3 11 0 147 635.806 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(1-ethyl-4-oxo-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazab (3S,6S,9S,12R)-6-(1-ethyl-4-oxo-…

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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 330 0.20 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.17 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.17 Binding ≤ 10μM
HDAC5-2-E Histone Deacetylase 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC7-2-E Histone Deacetylase 7 (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
HDAC9-2-E Histone Deacetylase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.20 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.22 Binding ≤ 10μM
Q7YY76-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 11 0.24 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 11 0.24 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 330 0.20 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 330 0.20 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 330 0.20 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 330 0.20 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 330 0.20 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 330 0.20 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 330 0.20 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 330 0.20 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 330 0.20 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 330 0.20 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 330 0.20 Binding ≤ 1μM
Q7YY76_CRYPV Q7YY76 Histone Deacetylase, Crypv 11 0.24 Binding ≤ 10μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 11 0.24 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 330 0.20 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 2000 0.17 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 330 0.20 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 330 0.20 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 2000 0.17 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 330 0.20 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 2000 0.17 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 330 0.20 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 2000 0.17 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 330 0.20 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 330 0.20 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 330 0.20 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 330 0.20 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 330 0.20 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 330 0.20 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 14.26 -29.17 3 11 0 147 635.806 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetra (3S,6S,9S,12R)-6-[(1-methoxyindo…

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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) 3.41 13.29 -23.17 3 11 0 139 623.795 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,1 (3S,6S,9S,12R)-6-[[1-(2-aminoeth…

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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 12.19 -67.84 6 11 1 157 637.846 13 ↓
Hi High (pH 8-9.5) 2.26 11.8 -21.26 5 11 0 156 636.838 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-[[1-(2-aminoethyl)indol-3-yl]methyl]-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,1 (3S,6S,9S,12R)-6-[[1-(2-aminoeth…

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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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1.3 0.27 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1.3 0.27 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1.3 0.27 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1.3 0.27 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.3 0.27 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1.3 0.27 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1.3 0.27 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1.3 0.27 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1.3 0.27 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1.3 0.27 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.3 0.27 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 1.3 0.27 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 1.3 0.27 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 1.3 0.27 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 1.3 0.27 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 1.3 0.27 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1.3 0.27 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 1.3 0.27 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 1.3 0.27 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 1.3 0.27 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 1.3 0.27 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 1.3 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) 2.26 12.17 -67.69 6 11 1 157 637.846 13 ↓
Hi High (pH 8-9.5) 2.26 11.78 -21.24 5 11 0 156 636.838 13 ↓

Analogs

3925361
3925361

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2R)-oxiran-2-yl]-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexa (3S,6S,9S,12R)-3,6-dibenzyl-9-[6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 820 0.19 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 820 0.19 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 10 0.25 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 820 0.19 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 10 0.25 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) 2.37 9.8 -22.81 3 10 0 137 602.732 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-6-(4-hydroxy-3-quinolyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyc (3S,6R,9S,12R)-6-(4-hydroxy-3-qu…

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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) 1.72 11.78 -26.46 4 11 0 158 607.752 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9S,12R)-6-(4-hydroxy-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyc (3S,6R,9S,12R)-6-(4-hydroxy-3-qu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.20 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.20 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.20 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.20 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 250 0.21 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.20 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.20 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.20 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.20 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 250 0.21 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 500 0.20 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 500 0.20 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 500 0.20 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 500 0.20 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) 1.72 11.75 -26.59 4 11 0 158 607.752 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(4-hydroxy-3-quinolyl)-3-[(1R)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyc (3S,6S,9S,12R)-6-(4-hydroxy-3-qu…

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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) 1.72 11.98 -30.12 4 11 0 158 607.752 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9S,12R)-6-(4-hydroxy-3-quinolyl)-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyc (3S,6S,9S,12R)-6-(4-hydroxy-3-qu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.19 Binding ≤ 10μM
Q7YY07-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 10 0.25 Binding ≤ 1μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 1000 0.19 Binding ≤ 1μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 1000 0.19 Binding ≤ 1μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 1000 0.19 Binding ≤ 1μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 1000 0.19 Binding ≤ 1μM
Q7YY07_CRYPV Q7YY07 Histone Deacetylase, Crypv 10 0.25 Binding ≤ 10μM
HDAC1_CHICK P56517 Histone Deacetylase 1, Chick 1000 0.19 Binding ≤ 10μM
HDAC2_CHICK P56519 Histone Deacetylase 2, Chick 1000 0.19 Binding ≤ 10μM
HDAC3_CHICK P56520 Histone Deacetylase 3, Chick 1000 0.19 Binding ≤ 10μM
HDAC4_CHICK P83038 Histone Deacetylase 4, Chick 1000 0.19 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) 1.72 11.97 -30.11 4 11 0 158 607.752 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R,9R,12S)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pent (3R,6R,9R,12S)-3,6-dibenzyl-9-[6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.11 0.32 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.11 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) 1.86 9.66 -44.64 3 10 0 137 588.705 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3R,6R,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.35 -21.59 3 9 0 125 519.042 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3R,6S,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.22 -21.09 3 9 0 125 519.042 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3S,6R,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.54 -19.33 3 9 0 125 519.042 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9R,12R)-9-benzyl-3-(7-chloro-6-oxo-heptyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan (3S,6S,9R,12R)-9-benzyl-3-(7-chl…

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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) 1.17 8.41 -18.81 3 9 0 125 519.042 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3R,6R,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.38 -22.55 3 11 0 162 434.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3R,6S,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.24 -21.86 3 11 0 162 434.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3S,6R,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.57 -20.25 3 11 0 162 434.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9R,12R)-3-(7-diazo-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5, (3S,6S,9R,12R)-3-(7-diazo-6-oxo-…

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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) -1.19 2.43 -19.7 3 11 0 162 434.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3R,6R,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.54 -21.96 3 9 0 125 442.944 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3R,6S,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.39 -21.28 3 9 0 125 442.944 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3S,6R,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.72 -19.78 3 9 0 125 442.944 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S,9R,12R)-3-(7-chloro-6-oxo-heptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5 (3S,6S,9R,12R)-3-(7-chloro-6-oxo…

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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) -0.29 4.58 -19.15 3 9 0 125 442.944 7 ↓

Parameters Provided:

ring.id = 93494
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 = 93494 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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