UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ISOBERGAPTEN ISOBERGAPTEN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 7720 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) 2.28 5.66 -11.15 0 4 0 53 216.192 1 ↓

Analogs

39291087
39291087
39291089
39291089

Draw Identity 99% 90% 80% 70%

Popular Name: Methoxsalen Methoxsalen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.53 ADME/T ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 750 0.54 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 7800 0.45 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 700 0.54 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 2480 0.49 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 1200 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3160 0.48 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) 2.28 6.1 -16.38 0 4 0 53 216.192 1 ↓

Analogs

29416077
29416077
18825325
18825325

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Popular Name: Flavopiridol Flavopiridol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAK1-1-E Adaptor-associated Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.26 Binding ≤ 10μM
AAPK1-1-E AMP-activated Protein Kinase, Alpha-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.26 Binding ≤ 10μM
ACVR1-1-E Activin Receptor Type-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 670 0.31 Binding ≤ 10μM
AVR2B-1-E Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.28 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.32 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.31 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.31 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.31 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCND2-1-E G1/S-specific Cyclin D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.30 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.30 Binding ≤ 10μM
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.32 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 520 0.31 Binding ≤ 10μM
CDK14-1-E Serine/threonine-protein Kinase PFTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.35 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.32 Binding ≤ 10μM
CDK17-1-E Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.32 Binding ≤ 10μM
CDK18-1-E Serine/threonine-protein Kinase PCTAIRE-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.36 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 960 0.30 Binding ≤ 10μM
CDK3-1-E Cyclin-dependent Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.32 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.37 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.35 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 875 0.30 Binding ≤ 10μM
CDK8-1-E Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.35 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
CLK1-1-E Dual Specificty Protein Kinase CLK1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.35 Binding ≤ 10μM
DCLK1-1-E Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.28 Binding ≤ 10μM
DCLK3-1-E Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.31 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 84 0.35 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.28 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
EPHA5-1-E Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.26 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.32 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 730 0.31 Binding ≤ 10μM
IKKE-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.28 Binding ≤ 10μM
KCC4-1-E CaM Kinase IV (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.27 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
KKCC1-1-E CaM-kinase Kinase Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.36 Binding ≤ 10μM
KKCC2-1-E CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.32 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 890 0.30 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 520 0.31 Binding ≤ 10μM
KPCD2-1-E Serine/threonine-protein Kinase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
KPCD3-1-E Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.34 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 480 0.32 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
KPCI-1-E Protein Kinase C Iota (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.31 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
KS6A6-1-E Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
LTK-1-E Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
M3K10-1-E Mitogen-activated Protein Kinase Kinase Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.26 Binding ≤ 10μM
M4K1-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
M4K3-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.31 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.26 Binding ≤ 10μM
MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.32 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.27 Binding ≤ 10μM
MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.25 Binding ≤ 10μM
MRCKB-1-E Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
NUAK2-1-E NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.29 Binding ≤ 10μM
PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
PHKG2-1-E Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.28 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 560 0.31 Binding ≤ 10μM
PIM2-1-E Serine/threonine-protein Kinase PIM2 (cluster #1 Of 2), Eukaryotic Eukaryotes 770 0.31 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
PKN1-1-E Protein Kinase N1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.27 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
PYGM-2-E Muscle Glycogen Phosphorylase (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
SRMS-1-E Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.29 Binding ≤ 10μM
ST17B-1-E Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9400 0.25 Binding ≤ 10μM
STK33-1-E Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.26 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.36 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.27 Binding ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 170 0.34 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 90 0.35 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 100 0.35 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 30 0.38 Binding ≤ 10μM
Z100090-1-O ABAE (Fibroblast Cells) (cluster #1 Of 1), Other Other 45 0.37 Functional ≤ 10μM
Z100091-1-O HS27 (Fibroblast Cells) (cluster #1 Of 1), Other Other 51 0.36 Functional ≤ 10μM
Z100093-1-O LX-1 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 75 0.36 Functional ≤ 10μM
Z100094-1-O MLF (Lung Fibroblast Cells) (cluster #1 Of 1), Other Other 72 0.36 Functional ≤ 10μM
Z100095-1-O MIP (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 120 0.35 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 86 0.35 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 52 0.36 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 46 0.37 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 130 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 66 0.36 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 54 0.36 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 66 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 77 0.36 Functional ≤ 10μM
Z80675-1-O AG1523 (Fibroblast Cells) (cluster #1 Of 1), Other Other 6700 0.26 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 96 0.35 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 75 0.36 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 490 0.32 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 78 0.36 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 16 0.39 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 65 0.36 Functional ≤ 10μM
Z81225-1-O M109 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 80 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) 3.46 7.04 -50.59 4 6 1 95 402.854 2 ↓
Hi High (pH 8-9.5) 3.46 7.74 -91.2 3 6 0 98 401.846 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Combretastatin A4 Combretastatin A4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.34 Binding ≤ 10μM
Q25270-2-E Beta Tubulin (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Functional ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4920 0.32 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z100742-1-O MeWo (Melanoma Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 188 0.41 Functional ≤ 10μM
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103407-2-O SW1990 (cluster #2 Of 2), Other Other 250 0.40 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.35 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 18 0.47 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 5 0.51 Functional ≤ 10μM
Z80064-4-O CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other Other 2 0.53 Functional ≤ 10μM
Z80071-2-O CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 2756 0.34 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.45 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 124 0.42 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 9 0.49 Functional ≤ 10μM
Z80136-2-O FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 42 0.45 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 4 0.51 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 94 0.43 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 5 0.51 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8 0.49 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8 0.49 Functional ≤ 10μM
Z80229-1-O MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 13 0.48 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 5 0.51 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 82 0.43 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 9 0.49 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 16 0.47 Functional ≤ 10μM
Z80353-1-O OVCAR (cluster #1 Of 1), Other Other 3 0.52 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5400 0.32 Functional ≤ 10μM
Z80471-3-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other Other 6 0.50 Functional ≤ 10μM
Z80485-3-O SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 6 0.50 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 45 0.45 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 8 0.49 Functional ≤ 10μM
Z80697-3-O Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80792-1-O Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9 0.49 Functional ≤ 10μM
Z80798-1-O CPT30 Cell Line (cluster #1 Of 1), Other Other 7 0.50 Functional ≤ 10μM
Z80847-3-O FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 4 0.51 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 12 0.48 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 2708 0.34 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 6 0.50 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 38 0.45 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 6 0.50 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2 0.53 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 5 0.51 Functional ≤ 10μM
Z81065-3-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5 0.51 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 10 0.49 Functional ≤ 10μM
Z81233-2-O M21 (Melanoma Cells) (cluster #2 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 4 0.51 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 43 0.45 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 23 0.46 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 ADME/T ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 23 0.46 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.52 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 2 0.53 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 0 0.00 ADME/T ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other Other 5 0.51 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3 0.52 ADME/T ≤ 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) 3.47 5.32 -10.67 1 5 0 57 316.353 6 ↓

Parameters Provided:

target.name = Z80852-2-O
target.type = F10
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 'Z80852-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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