UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3S)-3-(7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-ylamino)butane-1,2,4-triol (2S,3S)-3-(7-(benzylamino)-3-iso…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
DYR1A-3-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic Eukaryotes 2100 0.28 Binding ≤ 10μM
INSRR-1-E Insulin Receptor-related Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
KC1A-1-E Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1040 0.30 Binding ≤ 10μM
KKCC2-1-E CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2450 0.28 Binding ≤ 10μM
MAT1-1-E CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3110 0.28 Binding ≤ 10μM
MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3730 0.27 Binding ≤ 10μM
MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.32 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 33 0.37 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 3 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) 1.20 1.79 -12.19 5 8 0 115 385.468 9 ↓

Analogs

602192
602192

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-Roscovitine (R)-Roscovitine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.30 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.34 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.32 Binding ≤ 10μM
CCNT2-1-E Cyclin-T2 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 650 0.33 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.32 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.38 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.35 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.33 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.32 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.31 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.29 Binding ≤ 10μM
DYR1A-3-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.35 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.30 Binding ≤ 10μM
KC1G2-1-E Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.32 Binding ≤ 10μM
KC1G3-1-E Casein Kinase I Isoform Gamma-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
MAT1-1-E CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.34 Binding ≤ 10μM
PAK4-1-E Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.28 Binding ≤ 10μM
TTK-1-E Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.31 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 280 0.35 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 940 0.32 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 450 0.34 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 220 0.36 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 6310 0.28 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6000 0.28 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 8000 0.27 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 5000 0.29 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) 3.65 9.65 -10.26 3 7 0 88 354.458 8 ↓
Lo Low (pH 4.5-6) 3.65 9.9 -28.83 4 7 1 89 355.466 8 ↓
Lo Low (pH 4.5-6) 3.65 9.47 -25.05 4 7 1 89 355.466 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008292 DNC008292

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.59 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 170 0.53 Binding ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 140 0.53 Functional ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 63 0.56 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 240 0.51 Functional ≤ 10μM
Z81186-2-O LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other Other 130 0.54 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) 0.72 4.85 -14.34 3 6 0 90 241.254 2 ↓
Mid Mid (pH 6-8) 0.72 5.12 -39.43 4 6 1 91 242.262 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008290 DNC008290

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.52 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 3 0.60 Binding ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 80 0.50 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 85 0.49 Functional ≤ 10μM
Z81186-2-O LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other Other 47 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) 1.60 6.73 -13.97 3 6 0 90 269.308 4 ↓
Mid Mid (pH 6-8) 1.60 7 -39.58 4 6 1 91 270.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 4-(6-bromo-1H-pyrrolo[2,3-b]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.54 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 680 0.51 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) 1.89 5.35 -13.79 3 5 0 80 290.124 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 4-(4-chloro-1H-pyrrolo[2,3-b]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.57 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 230 0.55 Binding ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 10000 0.41 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) 1.35 6 -14.2 3 5 0 80 245.673 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Kenpaullone Kenpaullone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 780 0.43 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.50 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 780 0.43 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 64 0.50 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.53 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 230 0.46 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 470 0.44 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 850 0.42 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 400 0.45 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4000 0.38 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) 3.72 7.21 -9.5 2 3 0 45 327.181 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cdk2/9Inhibitor Cdk2/9Inhibitor

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 57 0.44 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.43 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 20 0.47 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 53 0.44 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 300 0.40 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 48 0.45 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) 2.81 -2.06 -14.33 3 8 0 122 328.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PAULLONE PAULLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.45 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.45 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 620 0.46 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 4200 0.40 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 7000 0.38 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) 2.93 -1.4 -9.56 2 3 0 44 248.285 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CYC116 CYC116

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.39 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.34 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 390 0.35 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 1090 0.32 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 480 0.34 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.38 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.34 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 2800 0.30 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 820 0.33 Binding ≤ 10μM
VGFR2-2-E Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 69 0.39 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 390 0.35 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 34 0.40 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 471 0.34 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 372 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 725 0.33 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1375 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 599 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 340 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 681 0.33 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 170 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 590 0.34 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) 2.83 -5.83 -10.66 3 7 0 89 368.466 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AZD 5438 AZD 5438

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.41 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.39 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 800 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) 1.63 8.32 -41.84 2 7 1 91 372.474 5 ↓
Mid Mid (pH 6-8) 1.63 7.85 -19.57 1 7 0 90 371.466 5 ↓

Parameters Provided:

target.name = CCNT1-1-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 'CCNT1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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