UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC006929 DNC006929

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.48 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.48 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.56 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 3500 0.48 Binding ≤ 10μM
CDK9-2-E Cyclin-dependent Kinase 9 (cluster #2 Of 2), Eukaryotic Eukaryotes 350 0.56 Binding ≤ 10μM
KS6B1-2-E Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
KS6B2-2-E Ribosomal Protein S6 Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 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) 1.17 -2.68 -9.08 6 7 0 126 218.22 2 ↓
Ref Reference (pH 7) 1.17 -1.43 -10.95 6 7 0 126 218.22 2 ↓
Hi High (pH 8-9.5) 1.17 -1.91 -46.56 5 7 -1 129 217.212 2 ↓

Analogs

34372266
34372266

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Popular Name: 4-(1-ethyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine 4-(1-ethyl-1H-benzimidazol-2-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-4-E Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic Eukaryotes 700 0.51 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.56 Binding ≤ 10μM
KS6B1-2-E Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 330 0.53 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) 1.93 5.57 -6.64 2 6 0 83 229.243 2 ↓

Analogs

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Popular Name: [4-(1-methylbenzimidazol-2-yl)furazan-3-yl]amine [4-(1-methylbenzimidazol-2-yl)fu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-4-E Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic Eukaryotes 7300 0.45 Binding ≤ 10μM
KS6B1-2-E Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 540 0.55 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) 1.56 4.27 -7.75 2 6 0 83 215.216 1 ↓
Lo Low (pH 4.5-6) 1.56 4.1 -30.52 3 6 1 84 216.224 1 ↓

Analogs

34372266
34372266

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Popular Name: [4-(1-isopropylbenzimidazol-2-yl)furazan-3-yl]amine [4-(1-isopropylbenzimidazol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 1500 0.45 Binding ≤ 10μM
KS6B1-2-E Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.58 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 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) 2.29 0.36 -6.59 2 6 0 82 243.27 2 ↓
Mid Mid (pH 6-8) -1.20 0.78 -26.15 3 6 1 84 244.278 1 ↓

Analogs

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Popular Name: DG2 DG2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KS6B1-2-E Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 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) 2.77 8.21 -6.85 1 7 0 70 389.257 3 ↓

Parameters Provided:

target.name = KS6B1-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'KS6B1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=KS6B1-2-E&target.type=B10&filter.purchasability=purchasable

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