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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-Bromopyrazolo[1,5-a]pyrimidin-6-yl)phenol 4-(3-Bromopyrazolo[1,5-a]pyrimid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAKB1-1-E AMP-activated Protein Kinase, Beta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.42 Binding ≤ 10μM
AAKG1-1-E AMP-activated Protein Kinase, Gamma-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.42 Binding ≤ 10μM
AAPK2-1-E AMP-activated Protein Kinase, Alpha-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AAPK2_HUMAN P54646 AMP-activated Protein Kinase, Alpha-2 Subunit, Human 7700 0.42 Binding ≤ 10μM
AAKB1_HUMAN Q9Y478 AMP-activated Protein Kinase, Beta-1 Subunit, Human 7700 0.42 Binding ≤ 10μM
AAKG1_HUMAN P54619 AMP-activated Protein Kinase, Gamma-1 Subunit, Human 7700 0.42 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 4.84 -8.95 1 4 0 50 290.12 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dicyclopentamethylenethiuram disulfide Dicyclopentamethylenethiuram dis…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 316 0.51 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 30 0.59 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 30 0.59 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 270 0.51 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 590 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 316.227766 0.51 Binding ≤ 1μM
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 316.227766 0.51 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 29.5 0.59 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 30 0.59 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 590 0.48 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 270 0.51 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) 4.03 10.7 -14.87 0 2 0 6 320.574 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethyl 2-amino-4,5-diphenylthiophene-3-carboxylate Ethyl 2-amino-4,5-diphenylthioph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 4500 0.33 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) 4.98 0.24 -9.12 2 3 0 52 323.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014869 DNC014869

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KPCA-6-E Protein Kinase C Alpha (cluster #6 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCB-3-E Protein Kinase C Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD-4-E Protein Kinase C Delta (cluster #4 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCE-4-E Protein Kinase C Epsilon (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCG-2-E Protein Kinase C Gamma (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCL-3-E Protein Kinase C Eta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCZ-4-E Protein Kinase C Zeta (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 6000 0.37 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 6000 0.37 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 6000 0.37 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 6000 0.37 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 6000 0.37 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 6000 0.37 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 6000 0.37 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 6000 0.37 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 6000 0.37 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 6000 0.37 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 6000 0.37 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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014869 DNC014869

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.38 Binding ≤ 10μM
KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.37 Binding ≤ 10μM
KGP2-1-E CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.37 Binding ≤ 10μM
KPCA-6-E Protein Kinase C Alpha (cluster #6 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCA-6-E Protein Kinase C Alpha (cluster #6 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCB-3-E Protein Kinase C Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCB-3-E Protein Kinase C Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD-4-E Protein Kinase C Delta (cluster #4 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD-4-E Protein Kinase C Delta (cluster #4 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCE-4-E Protein Kinase C Epsilon (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCE-4-E Protein Kinase C Epsilon (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCG-2-E Protein Kinase C Gamma (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCG-2-E Protein Kinase C Gamma (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCL-3-E Protein Kinase C Eta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCL-3-E Protein Kinase C Eta (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCZ-4-E Protein Kinase C Zeta (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
KPCZ-4-E Protein Kinase C Zeta (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5400 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q95J97_RABIT Q95J97 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Rabit 3000 0.39 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 3000 0.39 Binding ≤ 10μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 5800 0.37 Binding ≤ 10μM
KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 5800 0.37 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 6000 0.37 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 6000 0.37 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 6000 0.37 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 6000 0.37 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 6000 0.37 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 6000 0.37 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 6000 0.37 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 6000 0.37 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 6000 0.37 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 6000 0.37 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 6000 0.37 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5400 0.37 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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014865 DNC014865

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERCC5-1-E DNA Excision Repair Protein ERCC-5 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
FEN1-1-E Flap Endonuclease 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RNH1-2-E Ribonuclease H1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERCC5_HUMAN P28715 DNA Excision Repair Protein ERCC-5, Human 0.16 1.05 Binding ≤ 1μM
FEN1_HUMAN P39748 Flap Endonuclease 1, Human 0.1 1.08 Binding ≤ 1μM
ERCC5_HUMAN P28715 DNA Excision Repair Protein ERCC-5, Human 0.16 1.05 Binding ≤ 10μM
FEN1_HUMAN P39748 Flap Endonuclease 1, Human 0.1 1.08 Binding ≤ 10μM
RNH1_HUMAN O60930 Ribonuclease H1, Human 5900 0.56 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 2.48 -12.16 2 5 0 75 178.147 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxyisoquinoline-1,3(2H,4H)-dione 2-hydroxyisoquinoline-1,3(2H,4H)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RNH1-1-E Ribonuclease H1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RNH1_HUMAN O60930 Ribonuclease H1, Human 120 0.75 Binding ≤ 1μM
RNH1_HUMAN O60930 Ribonuclease H1, Human 120 0.75 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 3.94 -12 1 4 0 58 177.159 0 ↓

Analogs

4098705
4098705

Draw Identity 99% 90% 80% 70%

Popular Name: Emodin Emodin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 770 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.37 Binding ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 5700 0.37 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 5200 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 890 0.42 Binding ≤ 1μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 890 0.42 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 770 0.43 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1850 0.40 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 7300 0.36 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2700 0.39 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1500 0.41 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5700 0.37 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5200 0.37 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) 3.01 1.74 -10.81 3 5 0 95 270.24 0 ↓
Hi High (pH 8-9.5) 3.01 2.52 -45.75 2 5 -1 98 269.232 0 ↓

Analogs

8584450
8584450
16943508
16943508
37858691
37858691
37858695
37858695

Draw Identity 99% 90% 80% 70%

Popular Name: DRB DRB

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 4500 0.37 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) 1.60 -1.21 -10.86 3 6 0 88 319.144 2 ↓
Lo Low (pH 4.5-6) 1.60 -0.73 -37.42 4 6 1 89 320.152 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014860 DNC014860

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-3-E Casein Kinase II Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.68 Binding ≤ 10μM
CSK22-2-E Casein Kinase II Alpha (prime) (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.68 Binding ≤ 10μM
CSK2B-2-E Casein Kinase II Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 300 0.70 Binding ≤ 1μM
CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 300 0.70 Binding ≤ 1μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 300 0.70 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1300 0.63 Binding ≤ 10μM
CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 300 0.70 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 300 0.70 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) 4.43 6.37 -7.11 1 2 0 29 433.723 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-Difluorophenol 2,5-Difluorophenol

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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) 1.97 1.78 -4.16 1 1 0 20 130.093 0 ↓

Analogs

4546563
4546563
25757123
25757123

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Hydroxyestradiol 2-Hydroxyestradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCYA-1-E Adenylate Cyclase Type 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 504 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCYA_HUMAN Q96PN6 Adenylate Cyclase Type 10, Human 3000 0.37 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1660 0.39 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1660 0.39 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 504 0.42 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 504 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 504 0.42 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) 2.94 2.72 -7.57 3 3 0 61 288.387 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4'-Dihydroxybenzophenone 2,4'-Dihydroxybenzophenone

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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) 2.85 -1.32 -9.83 2 3 0 58 214.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014843 DNC014843

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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) 3.27 6.05 -9.03 0 4 0 45 256.257 3 ↓

Analogs

6117135
6117135

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Popular Name: ALOE-EMODIN ALOE-EMODIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL1A7-1-E Aldehyde Dehydrogenase, Cytosolic 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 8700 0.35 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AL1A7_RAT P13601 Aldehyde Dehydrogenase, Cytosolic 1, Rat 6000 0.37 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 8700 0.35 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 10000 0.35 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) 2.42 1.23 -12.42 3 5 0 95 270.24 1 ↓

Analogs

4098893
4098893
4098894
4098894
12153281
12153281

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Popular Name: DNC014836 DNC014836

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-2-E Glucosylceramidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLCM_HUMAN P04062 Beta-glucocerebrosidase, Human 1000 0.70 Binding ≤ 1μM
GLCM_HUMAN P04062 Beta-glucocerebrosidase, Human 1000 0.70 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 -10.59 -7.8 5 5 0 93 175.184 0 ↓

Analogs

1304776
1304776
12407774
12407774

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Popular Name: DNC014831 DNC014831

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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) 1.83 5.13 -8.07 1 2 0 33 221.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethiofencarb Ethiofencarb

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-3-E Hormone Sensitive Lipase (cluster #3 Of 3), Eukaryotic Eukaryotes 370 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 370 0.60 Binding ≤ 1μM
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 370 0.60 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) 2.14 5.26 -9.19 1 3 0 38 225.313 5 ↓

Analogs

5849525
5849525
187
187

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Popular Name: Oxybenzone Oxybenzone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 3250 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 3250 0.45 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) 3.37 4.46 -8.1 1 3 0 47 228.247 3 ↓
Hi High (pH 8-9.5) 3.37 5.24 -49.88 0 3 -1 49 227.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzyl benzoate Benzyl benzoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
MDHC-2-E Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.67 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 19 0.68 Binding ≤ 1μM
MDHC_HUMAN P40925 Malate Dehydrogenase Cytoplasmic, Human 24 0.67 Binding ≤ 1μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 7 0.71 Binding ≤ 1μM
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 19 0.68 Binding ≤ 10μM
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 1100 0.52 Binding ≤ 10μM
MDHC_HUMAN P40925 Malate Dehydrogenase Cytoplasmic, Human 24 0.67 Binding ≤ 10μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 7 0.71 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 9.11 -6.44 0 2 0 26 212.248 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014813 DNC014813

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.41 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1700 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 330 0.41 Binding ≤ 1μM
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 330 0.41 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1700 0.37 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) 3.29 -1.41 -12.99 2 6 0 75 291.314 2 ↓

Analogs

13523524
13523524
13523529
13523529
13523533
13523533

Draw Identity 99% 90% 80% 70%

Popular Name: Protirelin Protirelin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 1μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 1μM
TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 1μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 1μM
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 10μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 10μM
TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 10μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 10μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 3 0.46 Functional ≤ 10μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 3 0.46 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) -2.03 0.18 -23.59 5 10 0 150 362.39 6 ↓
Mid Mid (pH 6-8) -2.03 0.01 -48.98 6 10 1 152 363.398 6 ↓
Mid Mid (pH 6-8) -1.91 -8.71 -54.13 6 10 1 160 363.398 6 ↓

Analogs

7997513
7997513
14655816
14655816
17027438
17027438
27519907
27519907
31771386
31771386

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Popular Name: PICROTIN PICROTIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1310 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1310 0.37 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) -2.23 2.63 -18.59 2 7 0 106 310.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-Difluorophenol 3,5-Difluorophenol

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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) 1.71 1.77 -3.35 1 1 0 20 130.093 0 ↓

Analogs

37138061
37138061

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Popular Name: 3,5-DIBROMOSULFANILAMIDE 3,5-DIBROMOSULFANILAMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 9650 0.54 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 73 0.77 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 175 0.73 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 68 0.77 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 73 0.77 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 175 0.73 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 68 0.77 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 9650 0.54 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 73 0.77 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 175 0.73 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 68 0.77 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) 1.59 -1.25 -8.6 4 4 0 86 330.001 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014787 DNC014787

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
UD2B7-1-E UDP-glucuronosyltransferase 2B7 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UD2B7_HUMAN P16662 UDP-glucuronosyltransferase 2B7, Human 100 0.61 Binding ≤ 1μM
UD2B7_HUMAN P16662 UDP-glucuronosyltransferase 2B7, Human 100 0.61 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) 4.11 5.16 -1.81 1 1 0 20 222.372 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-methylphenyl)-2-naphthamide N-(4-bromo-2-methylphenyl)-2-nap…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q54A96-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 180 0.45 Binding ≤ 1μM
Q54A96_PLAFA Q54A96 Dihydroorotate Dehydrogenase, Plafa 180 0.45 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) 5.20 0.35 -9.19 1 2 0 29 340.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ANDROSTERONE ANDROSTERONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.43 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6220 0.35 Functional ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1367 0.39 Binding ≤ 10μM
Z50573-2-O Xenopus Laevis (cluster #2 Of 2), Other Other 3380 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 410 0.43 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 410 0.43 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 410 0.43 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 410 0.43 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 410 0.43 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1367 0.39 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 6220 0.35 Functional ≤ 10μM
Z50573 Z50573 Xenopus Laevis 3380 0.36 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) 3.43 6.9 -6.34 1 2 0 37 290.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3760 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 4140 0.36 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 3760 0.36 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) 3.43 6.62 -6.45 1 2 0 37 290.447 0 ↓

Analogs

13493521
13493521
13493522
13493522
13493523
13493523

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Popular Name: SJA-6017 SJA-6017

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_PIG P35750 Calpain 1, Pig 35 0.42 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 22 0.43 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 49 0.41 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 22 0.43 Binding ≤ 10μM
CAN1_PIG P35750 Calpain 1, Pig 35 0.42 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 49 0.41 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) 2.85 4.53 -14.01 2 6 0 92 372.462 9 ↓

Analogs

5765155
5765155
39233971
39233971

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Popular Name: 4-Hydroxy-3,5-bis(isopropyl)benzaldehyde 4-Hydroxy-3,5-bis(isopropyl)benz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 5800 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 5800 0.49 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) 3.44 1.51 -6.94 1 2 0 37 206.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014753 DNC014753

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1200 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1200 0.59 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) 4.74 0.25 -2.45 1 1 0 20 304.171 2 ↓

Analogs

3830196
3830196
3830197
3830197
3830198
3830198

Draw Identity 99% 90% 80% 70%

Popular Name: Alfaxalone Alfaxalone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
GBRG2-3-E GABA Receptor Gamma-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 2000 0.33 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 300 0.38 Binding ≤ 10μM
Z50573-2-O Xenopus Laevis (cluster #2 Of 2), Other Other 5480 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 300 0.38 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 2000 0.33 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 2000 0.33 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 2000 0.33 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 300 0.38 Binding ≤ 10μM
Z50573 Z50573 Xenopus Laevis 1120 0.35 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) 3.07 7.55 -8.46 1 3 0 54 332.484 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: wedelolactone wedelolactone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 2500 0.34 Binding ≤ 10μM
REST-1-B Telomere Resolvase ResT (cluster #1 Of 2), Bacterial Bacteria 8670 0.31 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 2000 0.35 Binding ≤ 10μM
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 600 0.38 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 700 0.37 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2500 0.34 Binding ≤ 10μM
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 3780 0.33 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 2000 0.35 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 700 0.37 Binding ≤ 10μM
REST_BORBU O50979 Telomere Resolvase ResT, Borbu 8670 0.31 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) 2.30 0.77 -15.07 3 7 0 113 314.249 1 ↓
Hi High (pH 8-9.5) 2.30 1.63 -43.84 2 7 -1 116 313.241 1 ↓

Analogs

597316
597316

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Popular Name: DNC014737 DNC014737

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 6 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.5 0.50 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.5 0.50 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 0.41 -15.67 0 6 0 64 418.291 3 ↓

Analogs

11616881
11616881

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Popular Name: Bretazenil Bretazenil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 6 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.35 0.51 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.64 0.50 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.2 0.52 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.50 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 12.7 0.43 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.2 0.52 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.2 0.52 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.5 0.50 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.35 0.51 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.64 0.50 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.2 0.52 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.5 0.50 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 12.7 0.43 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.2 0.52 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.2 0.52 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 0.5 0.50 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 10.5 -15.44 0 6 0 64 418.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Methylflavone 6-Methylflavone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 180 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 125 0.54 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 125 0.54 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) 4.16 8.96 -9.99 0 2 0 30 236.27 1 ↓

Analogs

1961543
1961543

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Popular Name: DNC014724 DNC014724

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 99 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 99 0.49 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 99 0.49 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) 4.19 2.42 -10.66 0 3 0 39 266.296 2 ↓

Analogs

39119523
39119523

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Popular Name: DNC014723 DNC014723

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 2600 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 2600 0.41 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) 3.24 6.84 -11.4 2 3 0 56 251.285 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014720 DNC014720

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 820 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 820 0.43 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 820 0.43 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) 4.17 2.64 -11.94 0 3 0 39 266.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3'-Hydroxy-6-methylflavone 3'-Hydroxy-6-methylflavone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 390 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 390 0.47 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 390 0.47 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 6.1 -11.06 1 3 0 50 252.269 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014715 DNC014715

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 12 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 12 0.58 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 12 0.58 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) 4.95 1.65 -10.08 0 2 0 30 315.166 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014713 DNC014713

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1200 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1200 0.44 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) 3.21 6.83 -10.39 2 3 0 56 251.285 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014710 DNC014710

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 4400 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 4400 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 2.73 -9.87 0 2 0 30 250.297 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIAZEPAM DIAZEPAM

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AMW3-2-E GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 531 0.44 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5600 0.37 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.49 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 574 0.44 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 2 0.61 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Functional ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.58 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.55 Binding ≤ 1μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 531 0.44 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 15 0.55 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 13.9 0.55 Binding ≤ 1μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 23 0.53 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 2.1 0.61 Binding ≤ 1μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 10 0.56 Binding ≤ 1μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 10 0.56 Binding ≤ 1μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 10 0.56 Binding ≤ 1μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 10 0.56 Binding ≤ 1μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 12 0.55 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 10.5 0.56 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 213 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.55 Binding ≤ 10μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 531 0.44 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 15 0.55 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 13.9 0.55 Binding ≤ 10μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 23 0.53 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 2.1 0.61 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 10 0.56 Binding ≤ 10μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 10 0.56 Binding ≤ 10μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 12 0.55 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 10 0.56 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 10.5 0.56 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 213 0.47 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5 0.58 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) 2.74 6.91 -8.26 0 3 0 33 284.746 1 ↓
Lo Low (pH 4.5-6) 2.74 7.78 -30.37 1 3 1 34 285.754 1 ↓

Analogs

34461098
34461098

Draw Identity 99% 90% 80% 70%

Popular Name: Cbz-L-Phenylalaninal Cbz-L-Phenylalaninal

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
CANX-1-E Calpain 1/2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CANX_CHICK P00789 Calpain 1/2, Chick 3000 0.37 Binding ≤ 10μM
CAN2_CHICK Q92178 Calpain 2, Chick 3000 0.37 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) 4.95 0.79 -13.07 1 4 0 55 283.327 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one 5,7-Dihydroxy-2-(3-hydroxy-4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 3000 0.32 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 3000 0.32 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 3000 0.32 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 3000 0.32 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 3000 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) 2.27 1.16 -15.04 3 7 0 109 330.292 3 ↓
Hi High (pH 8-9.5) 2.53 1.45 -45.8 2 7 -1 112 329.284 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014671 DNC014671

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.39 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.39 Functional ≤ 10μM
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 4860 0.32 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 83 0.43 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 34 0.45 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 31 0.46 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 560 0.38 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 41 0.45 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 437 0.39 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 394 0.39 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.49 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 170 0.41 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 300 0.40 Functional ≤ 10μM
Z80798-1-O CPT30 Cell Line (cluster #1 Of 1), Other Other 37 0.45 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 3706 0.33 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 33 0.46 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 87 0.43 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 35 0.45 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 30 0.46 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 28 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1000 0.37 Binding ≤ 1μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1000 0.37 Binding ≤ 1μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1000 0.37 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1000 0.37 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 290 0.40 Functional ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 4860 0.32 Functional ≤ 10μM
Z80798 Z80798 CPT30 Cell Line 37.2 0.45 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 83 0.43 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 34 0.45 Functional ≤ 10μM
Z80900 Z80900 HA22T Cell Line 3706 0.33 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 33 0.46 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 30 0.46 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1800 0.35 Functional ≤ 10μM
Z80967 Z80967 Hone-1 Cell Line 138 0.42 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1800 0.35 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 20 0.47 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 128.7 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 34 0.45 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 28 0.46 Functional ≤ 10μM
Z80255 Z80255 MES-SA/DxS (Uterine Sarcoma Cells) 32 0.46 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 10 0.49 Functional ≤ 10μM
Z80555 Z80555 TSGH 170 0.41 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 400 0.39 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 400 0.39 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) 2.36 4.04 -11.69 1 6 0 74 318.325 6 ↓

Analogs

6483405
6483405

Draw Identity 99% 90% 80% 70%

Popular Name: centaureidin centaureidin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.30 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 3000 0.30 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 2000 0.31 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 2000 0.31 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 2000 0.31 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 2000 0.31 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 2000 0.31 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) 2.28 1.66 -15.02 3 8 0 119 360.318 4 ↓
Ref Reference (pH 7) 1.83 1.54 -25.17 3 8 0 119 360.318 4 ↓
Hi High (pH 8-9.5) 2.28 2.92 -62.02 2 8 -1 121 359.31 4 ↓

Analogs

34527023
34527023

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-751 ABT-751

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.30 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 1111 0.32 Functional ≤ 10μM
Z80125-4-O DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other Other 839 0.33 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 340 0.35 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 190 0.36 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 786 0.33 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 960 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 350 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 170 0.36 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.37 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 658 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 270 0.35 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 190 0.36 Functional ≤ 10μM
Z81335-4-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other Other 340 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 170 0.36 Functional ≤ 10μM
Z103203 Z103203 A375 1111 0.32 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 839 0.33 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 900 0.33 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 340 0.35 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 270 0.35 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 340 0.35 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 160 0.37 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 658 0.33 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 350 0.35 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 190 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 786 0.33 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 190 0.36 Functional ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 3100 0.30 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 2200 0.30 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 2200 0.30 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 2200 0.30 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) 3.33 3.28 -12.76 3 7 0 101 371.418 6 ↓
Hi High (pH 8-9.5) 3.33 3.22 -44.02 2 7 -1 103 370.41 6 ↓

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page.format = targets
page.num = 1
catalog.name = ttd
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'ttd' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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