UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35572125
35572125
35643838
35643838
36311251
36311251
36311253
36311253
38153020
38153020

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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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1000 0.27 Binding ≤ 1μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1080 0.27 Binding ≤ 10μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 10μM
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 49 0.33 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1100 0.27 Functional ≤ 10μM
Z103203 Z103203 A375 13 0.36 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1090 0.27 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 300 0.29 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1400 0.26 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 3800 0.24 Functional ≤ 10μM
Z80105 Z80105 COR-L23 (Lung Carcinoma Cells) 13.2 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1000 0.27 Functional ≤ 10μM
Z80145 Z80145 H69 15.9 0.35 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.32 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 74 0.32 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1600 0.26 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1600 0.26 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 12 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1350 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1100 0.27 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 220 0.30 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 40 0.33 Functional ≤ 10μM
Z81084 Z81084 KB VCR R 339 0.29 Functional ≤ 10μM
Z100519 Z100519 KETR3 (Renal Carcinoma Cells) 4.9 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.32 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 9 0.36 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 11.6 0.36 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 5 0.37 Functional ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 1000 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.8 0.39 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1 0.41 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 38 0.34 Functional ≤ 10μM
Z80316 Z80316 NCI-H128 31 0.34 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 610 0.28 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 40 0.33 Functional ≤ 10μM
Z80623 Z80623 Panel (56 Tumour Cell Lines) 160 0.31 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z80799 Z80799 RPMI 8402 (Pre-T-lymphoblastoid Cells) 12 0.36 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 26 0.34 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 140 0.31 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 44 0.33 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 149 0.31 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 3.2 0.38 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 104 0.32 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1500 0.26 Functional ≤ 10μM
Z81342 Z81342 Tumour Cell Lines 40 0.33 Functional ≤ 10μM
Z80559 Z80559 U251 500 0.28 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 56 0.33 Functional ≤ 10μM
Z80596 Z80596 WISH (Amniotic Epithelial Cells) 1300 0.27 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 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

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Popular Name: (5Z)-3-amino-5-(1-methyl-2-pyridylidene)-2-thioxo-thiazolidin-4-one (5Z)-3-amino-5-(1-methyl-2-pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 4.36 -25.53 2 4 0 53 239.325 0 ↓

Analogs

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Popular Name: (2Z,5Z)-2-allylimino-5-(1-methyl-2-quinolylidene)-3-(p-tolylsulfonyl)thiazolidin-4-one (2Z,5Z)-2-allylimino-5-(1-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.63 -2.56 -20.01 0 6 0 73 451.573 4 ↓

Analogs

1514932
1514932

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 3.69 -16.55 0 4 0 55 204.229 3 ↓

Analogs

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Popular Name: 4-[(3R)-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]benzene-1,3-diol 4-[(3R)-3-methyl-1,2,3,4-tetrahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.91 10.02 -83.51 1 3 -1 56 354.429 0 ↓
Mid Mid (pH 6-8) 5.91 9.27 -35.33 2 3 0 53 355.437 0 ↓
Lo Low (pH 4.5-6) 5.87 7.99 -24.9 3 3 1 55 356.445 1 ↓

Analogs

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Popular Name: 4-[(3S)-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]benzene-1,3-diol 4-[(3S)-3-methyl-1,2,3,4-tetrahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.91 10 -83.64 1 3 -1 56 354.429 0 ↓
Mid Mid (pH 6-8) 5.91 9.25 -35.32 2 3 0 53 355.437 0 ↓
Lo Low (pH 4.5-6) 5.87 8.09 -27.91 3 3 1 55 356.445 1 ↓

Analogs

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Popular Name: 3-[2-[(E)-(1,6-dimethyl-2-quinolylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic 3-[2-[(E)-(1,6-dimethyl-2-quinol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.24 9.93 -46.02 0 5 0 66 426.563 5 ↓

Analogs

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Popular Name: 3-[(2E)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-6-methyl-1-quinolyl]propane-1-sulfonic 3-[(2E)-2-[(1-ethyl-6-methyl-qui…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.35 12.41 -49.03 0 5 0 66 448.588 6 ↓

Analogs

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Popular Name: 3-[(2E)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-8-methyl-1-quinolyl]propane-1-sulfonic 3-[(2E)-2-[(1-ethyl-6-methyl-qui…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.37 12.22 -47.73 0 5 0 66 448.588 6 ↓

Analogs

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Popular Name: (2E)-1-ethyl-7-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylene]quinoline (2E)-1-ethyl-7-methyl-2-[(1-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 11.9 -26.61 0 2 1 9 277.391 2 ↓

Analogs

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Popular Name: (5Z)-5-[(2E)-2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(2E)-2-(1-ethyl-2-quinol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 6.68 -67.66 0 3 -1 41 313.427 2 ↓

Analogs

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Popular Name: (5Z)-5-[2-(1-ethyl-2-quinolylidene)ethylidene]-2-thioxo-thiazolidin-4-one (5Z)-5-[2-(1-ethyl-2-quinolylide…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 6.55 -76.35 0 3 -1 41 313.427 2 ↓

Analogs

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Popular Name: 3-amino-5-(1-ethyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one 3-amino-5-(1-ethyl-2(1H)-quinoli…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.85 -15.38 2 4 0 53 303.412 1 ↓

Analogs

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Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(4H-quinolizin-1-yl)methanone [(3R)-3-hydroxypyrrolidin-1-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.32 3.82 -15.89 1 4 0 45 244.294 1 ↓

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(4H-quinolizin-1-yl)methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.32 3.77 -16.43 1 4 0 45 244.294 1 ↓

Analogs

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Popular Name: [(3R)-3-ethoxypyrrolidin-1-yl]-(4H-quinolizin-1-yl)methanone [(3R)-3-ethoxypyrrolidin-1-yl]-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 7.17 -15.47 0 4 0 34 272.348 3 ↓

Analogs

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Popular Name: [(3S)-3-ethoxypyrrolidin-1-yl]-(4H-quinolizin-1-yl)methanone [(3S)-3-ethoxypyrrolidin-1-yl]-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 7.1 -16.19 0 4 0 34 272.348 3 ↓

Analogs

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Popular Name: 6-[[1-ethyl-2-[(E,3E)-3-(1-ethyl-2-quinolylidene)prop-1-enyl]quinolin-1-ium-6-yl]amino]-6-oxo-hexano 6-[[1-ethyl-2-[(E,3E)-3-(1-ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 16.5 -62.39 1 6 0 78 495.623 10 ↓

Analogs

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Popular Name: 4-(6-methyl-4-phenyl-2-quinolinyl)phenol 4-(6-methyl-4-phenyl-2-quinoliny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.85 11.24 -34.99 1 2 0 33 311.384 1 ↓
Mid Mid (pH 6-8) 5.80 9.74 -8.8 1 2 0 33 311.384 2 ↓
Lo Low (pH 4.5-6) 5.80 -0.19 -27.06 2 2 1 34 312.392 2 ↓

Analogs

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Popular Name: 5-(1-ethyl-2-quinolylidene)-3-propyl-2-thioxo-thiazolidin-4-one 5-(1-ethyl-2-quinolylidene)-3-pr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 -0.16 -14.03 0 3 0 26 330.478 3 ↓

Analogs

4494401
4494401

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Popular Name: (2Z)-2-[(2E)-2-(1-ethyl-2-quinolylidene)ethylidene]thiazolo[3,2-a]benzimidazol-1-one (2Z)-2-[(2E)-2-(1-ethyl-2-quinol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.56 12.72 -21.12 0 4 0 39 371.465 2 ↓

Analogs

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Popular Name: [3-Chloro-5-trifluoromethyl-1H-pyridin-(2E)-ylidene]-cyano-acetic acid ethyl ester [3-Chloro-5-trifluoromethyl-1H-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 6.85 -13.07 1 4 0 66 292.644 4 ↓

Analogs

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Popular Name: (5Z)-3-allyl-5-(1-ethyl-6-methyl-2-quinolylidene)-2-thioxo-thiazolidin-4-one (5Z)-3-allyl-5-(1-ethyl-6-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 10.87 -13.39 0 3 0 27 342.489 3 ↓

Analogs

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Popular Name: 5-(1-ethyl-6-methoxy-2(1H)-quinolinylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one 5-(1-ethyl-6-methoxy-2(1H)-quino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.19 11.4 -18.58 0 4 0 36 394.521 3 ↓

Analogs

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Popular Name: (Z)-Methyl 2-cyano-2-(5-nitropyridin-2(1H)-ylidene)acetate (Z)-Methyl 2-cyano-2-(5-nitropyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 5.41 -10.95 1 7 0 112 221.172 3 ↓
Ref Reference (pH 7) 0.92 5.08 -11.69 1 7 0 112 221.172 3 ↓

Analogs

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Popular Name: tert-Butyl 2-cyano-2-(5-nitropyridin-2(1H)-ylidene)acetate tert-Butyl 2-cyano-2-(5-nitropyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 7.13 -11.13 1 7 0 112 263.253 4 ↓
Ref Reference (pH 7) 2.10 7.46 -10.66 1 7 0 112 263.253 4 ↓

Analogs

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Popular Name: (5Z)-5-(1-ethyl-2-quinolylidene)-3-(4-methoxyphenyl)-2-thioxo-thiazolidin-4-one (5Z)-5-(1-ethyl-2-quinolylidene)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 11.4 -18.1 0 4 0 36 394.521 3 ↓

Analogs

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Popular Name: 10-Hydroxy-9-nitrocamptothecin 10-Hydroxy-9-nitrocamptothecin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.71 -57.58 2 10 0 150 409.354 2 ↓

Analogs

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Popular Name: 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)i 4-[4-[(2-ethyl-5,7-dimethyl-imid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.25 12.79 -18.5 1 9 0 112 490.571 4 ↓

Analogs

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Popular Name: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-3-one 2,9,10-trimethoxy-5,6-dihydroiso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 8.34 -52.25 0 5 0 50 337.375 3 ↓
Lo Low (pH 4.5-6) 2.67 8.61 -65.88 1 5 1 49 338.383 3 ↓

Analogs

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Popular Name: 1-isopropyl-4-[(Z)-(1-methyl-2-quinolylidene)methyl]quinolin-1-ium 1-isopropyl-4-[(Z)-(1-methyl-2-q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80055-2-O CAKI-1 (Kidney Carcinoma Cells) (cluster #2 Of 2), Other Other 51 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80055 Z80055 CAKI-1 (Kidney Carcinoma Cells) 51 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) 0.53 13.52 -22.5 0 2 1 9 327.451 2 ↓

Parameters Provided:

ring.id = 15246
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 15246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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