UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[4-(1-butanoyl-4-piperidyl)piperazine-1-carbonyl]benzothiophen-2-yl]-3-ethyl-urea 1-[3-[4-(1-butanoyl-4-piperidyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 242 0.27 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 242 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 242 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 242 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 242 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 242 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) 2.88 7.58 -18.47 2 8 0 85 485.654 6 ↓
Mid Mid (pH 6-8) 2.88 9.73 -61.87 3 8 1 86 486.662 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-(1-propanoyl-4-piperidyl)piperazine-1-carbonyl]benzothiophen-2-yl]urea 1-ethyl-3-[3-[4-(1-propanoyl-4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 597 0.26 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 597 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 597 0.26 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 597 0.26 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 597 0.26 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 597 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) 2.32 6.81 -18.6 2 8 0 85 471.627 5 ↓
Mid Mid (pH 6-8) 2.32 8.97 -61.85 3 8 1 86 472.635 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-(1-pentanoyl-4-piperidyl)piperazine-1-carbonyl]benzothiophen-2-yl]urea 1-ethyl-3-[3-[4-(1-pentanoyl-4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.27 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 207 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 207 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 207 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 207 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) 3.38 8.36 -18.44 2 8 0 85 499.681 7 ↓
Mid Mid (pH 6-8) 3.38 10.5 -62.02 3 8 1 86 500.689 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-[1-(3-methylbutanoyl)-4-piperidyl]piperazine-1-carbonyl]benzothiophen-2-yl]urea 1-ethyl-3-[3-[4-[1-(3-methylbuta…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 144 0.27 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 144 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 144 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 144 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 144 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 144 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) 3.09 8.17 -17.8 2 8 0 85 499.681 6 ↓
Mid Mid (pH 6-8) 3.09 10.33 -61.18 3 8 1 86 500.689 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-[1-(2-methylpropanoyl)-4-piperidyl]piperazine-1-carbonyl]benzothiophen-2-yl]urea 1-ethyl-3-[3-[4-[1-(2-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 131 0.28 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 131 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 131 0.28 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 131 0.28 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 131 0.28 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 131 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) 2.56 7.26 -18.47 2 8 0 85 485.654 5 ↓
Mid Mid (pH 6-8) 2.56 9.42 -61.95 3 8 1 86 486.662 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[5-methyl-3-[4-[1-(2-methylpropanoyl)-4-piperidyl]piperazine-1-carbonyl]benzothiophen-2-yl 1-ethyl-3-[5-methyl-3-[4-[1-(2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.30 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.30 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 254 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 32 0.30 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 32 0.30 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 32 0.30 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 32 0.30 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 254 0.26 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 7.91 -18.18 2 8 0 85 499.681 5 ↓
Mid Mid (pH 6-8) 2.99 10.07 -61.86 3 8 1 86 500.689 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbonyl]-6-methyl-ben 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 73 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 32 0.28 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 32 0.28 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 32 0.28 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 32 0.28 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 73 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 8.16 -17.16 2 8 0 85 531.698 6 ↓
Mid Mid (pH 6-8) 3.32 10.32 -63.52 3 8 1 86 532.706 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[6-methyl-3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbon 1-ethyl-3-[6-methyl-3-[4-[1-(3,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.26 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.25 Binding ≤ 10μM
Q1HEC0-1-E Acetyl-Coenzyme A Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.27 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 58 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 192 0.24 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 32 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 58 0.26 Binding ≤ 1μM
Q1HEC0_RAT Q1HEC0 Acetyl-Coenzyme A Carboxylase 2, Rat 32 0.27 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 32 0.27 Binding ≤ 10μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 192 0.24 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 58 0.26 Binding ≤ 10μM
Q1HEC0_RAT Q1HEC0 Acetyl-Coenzyme A Carboxylase 2, Rat 32 0.27 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 370 0.23 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 8.32 -21.03 2 8 0 85 567.678 6 ↓
Mid Mid (pH 6-8) 3.95 10.48 -69.32 3 8 1 86 568.686 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbonyl]-6-(tr 1-ethyl-3-[3-[4-[1-(3,3,3-triflu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.23 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 98 0.23 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 98 0.23 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 98 0.23 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 98 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) 4.39 8.67 -19.83 2 8 0 85 621.648 7 ↓
Mid Mid (pH 6-8) 4.39 10.84 -71.16 3 8 1 86 622.656 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[4-[1-(2,2-dimethylpropanoyl)-4-piperidyl]piperazine-1-carbonyl]benzothiophen-2-yl]-3-ethyl-ure 1-[3-[4-[1-(2,2-dimethylpropanoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 109 0.28 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 109 0.28 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 450 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 109 0.28 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 109 0.28 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 109 0.28 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 109 0.28 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 450 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.38 -18.44 2 8 0 85 499.681 5 ↓
Mid Mid (pH 6-8) 3.14 9.54 -63.25 3 8 1 86 500.689 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 175 0.29 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 175 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 175 0.29 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 175 0.29 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 175 0.29 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 175 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) 1.97 5.86 -17.47 2 9 0 94 473.599 5 ↓
Mid Mid (pH 6-8) 1.97 8 -61.17 3 9 1 95 474.607 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.30 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.30 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 228 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 55 0.30 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 55 0.30 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 55 0.30 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 55 0.30 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 228 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 6.78 -17.26 2 9 0 94 487.626 6 ↓
Mid Mid (pH 6-8) 2.57 8.93 -60.85 3 9 1 95 488.634 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[6-fluoro-3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbon 1-ethyl-3-[6-fluoro-3-[4-[1-(3,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.26 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 62 0.26 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 62 0.26 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 62 0.26 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 62 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) 3.66 7.72 -19.88 2 8 0 85 571.641 6 ↓
Mid Mid (pH 6-8) 3.66 9.88 -70.55 3 8 1 86 572.649 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[6-chloro-3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbonyl]benzo 1-[6-chloro-3-[4-[1-(3,3,3-trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.27 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 38 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 38 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 38 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 38 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) 4.18 8.18 -19.71 2 8 0 85 588.096 6 ↓
Mid Mid (pH 6-8) 4.18 10.34 -69.95 3 8 1 86 589.104 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[6-methoxy-3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbo 1-ethyl-3-[6-methoxy-3-[4-[1-(3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.26 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.26 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 67 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 27 0.26 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 27 0.26 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 27 0.26 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 27 0.26 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 67 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.56 6.95 -21.38 2 9 0 94 583.677 7 ↓
Mid Mid (pH 6-8) 3.56 9.11 -71.12 3 9 1 95 584.685 7 ↓

Parameters Provided:

ring.id = 466054
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 = 466054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466054&filter.purchasability=annotated

Embed Link to Results