UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHone BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 5000 0.39 Functional ≤ 10μM
Z80025-2-O ACHN (Renal Adenocarcinoma Cells) (cluster #2 Of 3), Other Other 3600 0.40 Functional ≤ 10μM
Z80068-3-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other Other 3600 0.40 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 3200 0.40 Functional ≤ 10μM
Z80285-3-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other Other 10000 0.37 Functional ≤ 10μM
Z80945-2-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other Other 1400 0.43 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 5200 0.39 Functional ≤ 10μM
Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8200 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) 3.75 0.64 -10.62 0 3 0 43 247.253 0 ↓

Analogs

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Popular Name: 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide 2-[(6-acetamido-1,3-benzothiazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 6700 0.28 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) 3.47 6.84 -17.42 2 5 0 71 405.932 6 ↓

Analogs

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Popular Name: 4-chloro-N-[2-({2-[(4-methoxybenzyl)amino]-2-oxoethyl}sulfanyl)-1,3-benzothiazol-6-yl]benzamide 4-chloro-N-[2-({2-[(4-methoxyben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 7400 0.22 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) 5.20 -3.93 -17.61 2 6 0 80 498.029 8 ↓

Analogs

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Popular Name: 4-(3-Pyridin-2-yl-1H-pyrazol-4-yl)quinoline 4-(3-Pyridin-2-yl-1H-pyrazol-4-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1870 0.38 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.41 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.39 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.48 Binding ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.47 Functional ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.47 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 81 0.47 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 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) 2.81 7.33 -10.83 1 4 0 54 272.311 2 ↓

Analogs

6582528
6582528
39119560
39119560
38933
38933

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Popular Name: beta-Naphthoflavone beta-Naphthoflavone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8800 0.34 Binding ≤ 10μM
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.39 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1480 0.39 Binding ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 8000 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) 4.90 2.24 -12.55 0 2 0 30 272.303 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TILIROSIDE TILIROSIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 700 0.20 ADME/T ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 155 0.22 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) 2.49 -2.13 -19.91 7 13 0 217 594.525 8 ↓

Analogs

4517652
4517652
4823972
4823972

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Popular Name: 10-Hydroxycamptothecin 10-Hydroxycamptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 9 0.42 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 410 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9 0.42 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 4100 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 18 0.40 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 12 0.41 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 110 0.36 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 280 0.34 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 148 0.35 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 981 0.31 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 700 0.32 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 30 0.39 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 829 0.32 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) 1.53 3.91 -13.24 2 7 0 102 364.357 1 ↓
Hi High (pH 8-9.5) 2.28 3.5 -56.32 2 7 0 102 364.357 1 ↓
Hi High (pH 8-9.5) 2.28 4.82 -55.03 2 7 0 104 364.357 1 ↓

Analogs

598071
598071

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Popular Name: 9-Aminocamptothecin 9-Aminocamptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.28 Binding ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 7 0.42 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 7 0.42 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 13 0.41 Functional ≤ 10μM
Z80898-1-O NCI-H928 (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 4 0.44 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) 1.77 4.71 -13.32 3 7 0 107 363.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SKI-606 SKI-606

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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 20 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ACK1-1-E Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.26 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.30 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Binding ≤ 10μM
BMX-1-E Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
BTK-1-E Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.28 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.28 Binding ≤ 10μM
EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.32 Binding ≤ 10μM
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 538 0.24 Binding ≤ 10μM
FAK2-1-E Protein-tyrosine Kinase 2-beta (cluster #1 Of 1), Eukaryotic Eukaryotes 134 0.27 Binding ≤ 10μM
FER-1-E Tyrosine-protein Kinase FER (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.25 Binding ≤ 10μM
FES-1-E Tyrosine-protein Kinase FES (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.25 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
IRAK4-1-E Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 574 0.24 Binding ≤ 10μM
KCC1D-1-E CaM Kinase I Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 92 0.27 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.26 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6313 0.20 Binding ≤ 10μM
KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.28 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
M4K2-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.31 Binding ≤ 10μM
M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MINK1-1-E Misshapen-like Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.30 Binding ≤ 10μM
NPM-1-E Nucleophosmin (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.26 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.30 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.29 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.28 Binding ≤ 10μM
STK24-1-E Serine/threonine-protein Kinase 24 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
STK4-1-E Serine/threonine-protein Kinase MST1 (cluster #1 Of 2), Eukaryotic Eukaryotes 191 0.26 Binding ≤ 10μM
TBK1-1-E Serine/threonine-protein Kinase TBK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 471 0.25 Binding ≤ 10μM
TEC-1-E Tyrosine-protein Kinase TEC (cluster #1 Of 1), Eukaryotic Eukaryotes 282 0.25 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1191 0.23 Binding ≤ 10μM
TXK-1-E Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.29 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 174 0.26 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 490 0.25 Functional ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2600 0.22 Functional ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.25 Functional ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Functional ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Functional ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 100 0.27 Functional ≤ 10μM
Z80036-2-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other Other 200 0.26 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5000 0.21 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 20 0.30 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 490 0.25 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 3910 0.21 Functional ≤ 10μM
Z81125-1-O KU812 Cell Line (cluster #1 Of 1), Other Other 5 0.32 Functional ≤ 10μM
Z81328-1-O Src-transformed (Fibroblast Cells) (cluster #1 Of 1), Other Other 100 0.27 Functional ≤ 10μM
ABL-1-V Tyrosine-protein Kinase V-ABL (cluster #1 Of 1), Viral Viruses 1 0.35 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) 4.98 9.49 -44.8 2 8 1 84 531.464 9 ↓
Hi High (pH 8-9.5) 4.98 7.02 -12.44 1 8 0 83 530.456 9 ↓
Mid Mid (pH 6-8) 4.98 9.35 -46.97 2 8 1 84 531.464 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC000057 DNC000057

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
Z100745-2-O MX1 (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 4 0.49 Functional ≤ 10μM
Z80063-1-O CCRF S-180 (cluster #1 Of 1), Other Other 30 0.44 Functional ≤ 10μM
Z80064-8-O CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other Other 753 0.36 Functional ≤ 10μM
Z80084-1-O CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 3790 0.32 Functional ≤ 10μM
Z80085-1-O CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 1600 0.34 Functional ≤ 10μM
Z80117-2-O DC3F/AD-II (cluster #2 Of 2), Other Other 54 0.42 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 25 0.44 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 880 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 16 0.45 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 450 0.37 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 47 0.43 Functional ≤ 10μM
Z80967-1-O Hone-1 Cell Line (cluster #1 Of 2), Other Other 310 0.38 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 1400 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) 4.03 -4.69 -10.2 4 4 0 71 315.376 3 ↓

Analogs

8582318
8582318
8582319
8582319
1530639
1530639

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Popular Name: Fluvastatin Fluvastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4 0.39 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 28 0.35 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 79 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) 4.14 11.25 -51.38 2 5 -1 86 410.465 8 ↓

Analogs

22065493
22065493

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Popular Name: Erlotinib Erlotinib

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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 4400 0.26 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.31 Binding ≤ 10μM
ADCK3-1-E Chaperone Activity Of Bc1 Complex-like, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.28 Binding ≤ 10μM
ADCK4-1-E Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.29 Binding ≤ 10μM
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 3800 0.26 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.32 Binding ≤ 10μM
BMP2K-1-E BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.29 Binding ≤ 10μM
DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.27 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
E2AK4-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 51 0.35 Binding ≤ 10μM
EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.27 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.29 Binding ≤ 10μM
EPHA7-1-E Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.29 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 870 0.29 Binding ≤ 10μM
ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.29 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.28 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 820 0.29 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.36 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.29 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.26 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.27 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.25 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.30 Binding ≤ 10μM
LTK-1-E Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.29 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.30 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.26 Binding ≤ 10μM
MK04-1-E Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.26 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.30 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
MRCKG-1-E Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.26 Binding ≤ 10μM
MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.29 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.31 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.37 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.30 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.34 Binding ≤ 10μM
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.32 Binding ≤ 10μM
TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.29 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.30 Binding ≤ 10μM
TNK1-1-E Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 630 0.30 Binding ≤ 10μM
TYRO3-1-E Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.26 Binding ≤ 10μM
ULK3-1-E Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.30 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.27 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.27 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.37 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 299 0.31 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 96 0.34 Functional ≤ 10μM
Z103348-1-O NCI-H2122 (cluster #1 Of 2), Other Other 1000 0.29 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 20 0.37 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 6000 0.25 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 1560 0.28 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 270 0.32 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 80 0.34 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2000 0.28 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) 2.80 9.59 -15.77 1 7 0 75 393.443 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lapatinib Lapatinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.28 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.18 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.19 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9300 0.18 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.19 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 54 0.25 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 970 0.21 Functional ≤ 10μM
Z80046-1-O BT-474 (Breast Ductal Carcinoma Cells) (cluster #1 Of 1), Other Other 80 0.25 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6600 0.18 Functional ≤ 10μM
Z80300-1-O N87 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 80 0.25 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 4350 0.19 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8500 0.18 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 9900 0.18 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 25 0.27 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 6270 0.18 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5900 0.18 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5400 0.18 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) 6.16 -3.53 -72.53 3 8 1 110 582.077 11 ↓

Analogs

5733913
5733913

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-2-methoxy-acridin-9-yl)ethane-1,2-diamine N-(6-chloro-2-methoxy-acridin-9-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 280 0.44 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 7000 0.34 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 9300 0.34 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 6000 0.35 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 8120 0.34 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 2070 0.38 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) 3.05 -4.51 -93.85 5 4 2 63 303.793 4 ↓

Analogs

33822027
33822027
33822028
33822028
1087
1087

Draw Identity 99% 90% 80% 70%

Popular Name: Camptothecin Camptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.27 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR1-1-E Somatostatin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR2-1-E Somatostatin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR3-1-E Somatostatin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR4-1-E Somatostatin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
Z100501-1-O Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 34 0.40 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 304 0.35 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 11 0.43 Functional ≤ 10μM
Z103408-1-O SW626 (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 160 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.33 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 29 0.41 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 140 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 24 0.41 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 9550 0.27 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3960 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 5300 0.28 Functional ≤ 10μM
Z80068-3-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other Other 3 0.46 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 102 0.38 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 210 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 1 0.48 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 7 0.44 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 89 0.38 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 80 0.38 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 90 0.38 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 80 0.38 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 35 0.40 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 60 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3100 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7420 0.28 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 17 0.42 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 4 0.45 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 18 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9 0.43 Functional ≤ 10μM
Z80372-1-O P388CPT5 (cluster #1 Of 1), Other Other 2800 0.30 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 57 0.39 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 1000 0.32 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 40 0.40 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.41 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7860 0.27 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 40 0.40 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 51 0.39 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 53 0.39 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 88 0.38 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 600 0.34 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 40 0.40 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 10 0.43 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 91 0.38 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 7 0.44 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 207 0.36 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 30 0.41 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 32 0.40 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 45 0.40 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1 0.48 Functional ≤ 10μM
Z80898-1-O NCI-H928 (cluster #1 Of 1), Other Other 8 0.44 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9 0.43 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 60 0.39 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 8640 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 17 0.42 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 330 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7 0.44 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 59 0.39 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 6 0.44 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 448 0.34 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 1170 0.32 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 400 0.34 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 33 0.40 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 33 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 86 0.38 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 48 0.39 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 710 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 970 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2 0.47 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 83 0.38 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 890 0.33 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 500 0.34 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) 2.03 6.76 -12.81 1 6 0 81 348.358 1 ↓

Analogs

35572125
35572125
35643838
35643838

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan hydrochloride Topotecan hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 5 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 13 0.36 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 49 0.33 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 300 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3800 0.24 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.27 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 63 0.33 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 74 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 52 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 880 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1700 0.26 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 601 0.28 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5550 0.24 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 38 0.34 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 31 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 45 0.33 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 0.33 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 26 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 140 0.31 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 48 0.33 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 150 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1500 0.26 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.28 Functional ≤ 10μM
Z80596-1-O WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other Other 1300 0.27 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 160 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.32 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 78 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 104 0.32 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 21 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 56 0.33 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.33 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 7100 0.23 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 8700 0.23 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 339 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.32 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 9 0.36 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 5 0.37 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 79 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1000 0.27 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3 0.38 Functional ≤ 10μM
Z81342-1-O Tumour Cell Lines (cluster #1 Of 1), Other Other 40 0.33 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 3100 0.25 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) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Angelicain Angelicain

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 5550 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) 1.27 -0.06 -14.08 3 6 0 100 292.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)-4-bromo-N-(3-(dimethylamino)propyl)benzamide N-(1-(3-benzyl-7-chloro-4-oxo-3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.27 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3330 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7020 0.19 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 940 0.22 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 2100 0.21 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.20 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) 5.94 2.26 -55.93 1 6 1 59 596.977 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)propyl)-4-bromo-N-(3-(dimethylamino)propyl)benzamide N-(1-(3-benzyl-7-chloro-4-oxo-3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.29 Binding ≤ 10μM
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.27 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3330 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7020 0.19 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 940 0.22 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 2100 0.21 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.20 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) 5.94 17.46 -55.26 1 6 1 60 596.977 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-6-(2-fluorophenyl)thieno[5,4-b]pyridine-2-carboxamide 3-amino-6-(2-fluorophenyl)thieno…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 700 0.43 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) 2.48 -3.9 -14.3 4 4 0 82 287.319 2 ↓
Lo Low (pH 4.5-6) 2.48 -3.91 -31.9 5 4 1 83 288.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-6-(3-pyridyl)thieno[2,3-b]pyridine-2-carboxamide 3-amino-6-(3-pyridyl)thieno[2,3-…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 4760 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) 1.29 0.82 -10.99 4 5 0 95 270.317 2 ↓
Lo Low (pH 4.5-6) 1.29 1.16 -36.89 5 5 1 96 271.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-6-(2-furyl)thieno[2,3-b]pyridine-2-carboxamide 3-amino-6-(2-furyl)thieno[2,3-b]…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 1970 0.44 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) 1.51 0.73 -10.33 4 5 0 95 259.29 2 ↓
Lo Low (pH 4.5-6) 1.51 1.02 -32.55 5 5 1 96 260.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(4-chlorobenzyl)-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide 3-amino-N-(4-chlorobenzyl)-6-(3-…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9900 0.24 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7400 0.25 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 9400 0.24 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) 4.85 7.77 -13.28 3 5 0 77 423.925 5 ↓
Lo Low (pH 4.5-6) 4.85 8.09 -33.86 4 5 1 78 424.933 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-4-(4-methoxyphenyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide 9-amino-4-(4-methoxyphenyl)-7-th…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 19 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) 2.42 1.92 -11.35 4 5 0 91 299.355 3 ↓
Lo Low (pH 4.5-6) 2.42 2.12 -36.04 5 5 1 92 300.363 3 ↓

Parameters Provided:

target.name = Z81020-7-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 'Z81020-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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