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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    8916713
    8916713
    32224767
    32224767
    34964475
    34964475

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-Benzenediamine, N-9-acridinyl-; 4-(9-Acridinylamino)aniline; 9-(4-Aminoanilino)acridine; 9-(p-Aminoanilino)acridine; Acridine, 9-(p-aminoanilino)-; BRN 0414107; CCRIS 4549; LS-14187; SN 7281 1,4-Benzenediamine, N-9-acridiny…

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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 1500 0.37 Functional ≤ 10μM
    Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 2100 0.36 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 350 0.41 Functional ≤ 10μM
    Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 750 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) 4.77 7.67 -8.45 3 3 0 51 285.35 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-chloroethyl)-3-(4-chlorophenyl)urea 1-(2-chloroethyl)-3-(4-chlorophe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 9100 0.50 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 9600 0.50 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) 2.73 -2.61 -9.88 2 3 0 41 233.098 3 ↓

    Analogs

    36744457
    36744457

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-tert-butylphenyl)-1-propyl-urea 3-(4-tert-butylphenyl)-1-propyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 5400 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) 4.03 5.93 -11.71 2 3 0 41 234.343 4 ↓

    Analogs

    1539879
    1539879

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloroethyl)-1-(4-isopropylphenyl)urea 3-(2-chloroethyl)-1-(4-isopropyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 4700 0.47 Functional ≤ 10μM
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 3200 0.48 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 5000 0.46 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 1900 0.50 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2000 0.50 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.53 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4700 0.47 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 2100 0.50 Functional ≤ 10μM
    Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 3600 0.48 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 2500 0.49 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) 3.56 5.37 -9.95 2 3 0 41 240.734 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloroethyl)-1-(4-iodophenyl)-urea 3-(2-chloroethyl)-1-(4-iodopheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 4800 0.53 Functional ≤ 10μM
    Z80096-2-O CHO-TAX 5-6 (cluster #2 Of 2), Other Other 6100 0.52 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 6000 0.52 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 6200 0.52 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3800 0.54 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 5400 0.53 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5400 0.53 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5700 0.52 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) 3.13 -3.3 -9.58 2 3 0 41 324.549 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-{4-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl}-1H-pyrrole-2,5-dione 1-{4-[(2E)-3-(4-chlorophenyl)pro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 7300 0.30 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 7500 0.30 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) 3.61 10.11 -13.9 0 4 0 56 337.762 4 ↓

    Analogs

    5162919
    5162919
    6118850
    6118850
    34325150
    34325150
    39119818
    39119818

    Draw Identity 99% 90% 80% 70%

    Popular Name: acridin-9-amine acridin-9-amine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 2140 0.53 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2600 0.52 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) 3.18 5.36 -24.61 3 2 1 40 195.245 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chlorambucil Chlorambucil

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 2580 0.41 Functional ≤ 10μM
    Z103204-1-O A427 (cluster #1 Of 4), Other Other 9500 0.37 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.37 Functional ≤ 10μM
    Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 5800 0.39 Functional ≤ 10μM
    Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 5100 0.39 Functional ≤ 10μM
    Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 36 0.55 Functional ≤ 10μM
    Z80113-1-O Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other Other 1360 0.43 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3000 0.41 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9000 0.37 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4500 0.39 Functional ≤ 10μM
    Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 1700 0.43 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 790 0.45 Functional ≤ 10μM
    Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 6300 0.38 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 7500 0.38 Functional ≤ 10μM
    Z80578-1-O UV4 (cluster #1 Of 1), Other Other 600 0.46 Functional ≤ 10μM
    Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 7900 0.38 Functional ≤ 10μM
    Z81017-5-O WiDr (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 7130 0.38 Functional ≤ 10μM
    Z81235-1-O M4Beu Cell Line (cluster #1 Of 1), Other Other 5100 0.39 Functional ≤ 10μM
    Z80362-2-O P388 (Lymphoma Cells) (cluster #2 Of 2), Other Other 6750 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) 3.47 10.01 -47.87 0 3 -1 43 303.209 9 ↓

    Analogs

    8655399
    8655399

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-dibenzylidene-1-methylpiperidin-4-one 3,5-dibenzylidene-1-methylpiperi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 8770 0.32 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 3320 0.35 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) 3.95 9.34 -6.67 0 2 0 20 289.378 2 ↓

    Analogs

    5161759
    5161759
    5162156
    5162156
    5162919
    5162919
    5935126
    5935126
    6118850
    6118850

    Draw Identity 99% 90% 80% 70%

    Popular Name: Proflavine hemisulfate Proflavine hemisulfate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 1300 0.52 Functional ≤ 10μM
    Z80088-2-O CHO (Ovarian Cells) (cluster #2 Of 4), Other Other 520 0.55 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2700 0.49 Functional ≤ 10μM
    Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 470 0.55 Functional ≤ 10μM
    Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other Other 2210 0.49 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) 1.27 3.23 -23.24 5 3 1 66 210.26 0 ↓
    Hi High (pH 8-9.5) 1.27 2.85 -13.27 4 3 0 65 209.252 0 ↓

    Analogs

    1661
    1661

    Draw Identity 99% 90% 80% 70%

    Popular Name: Melphalan Melphalan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103204-1-O A427 (cluster #1 Of 4), Other Other 5130 0.39 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.37 Functional ≤ 10μM
    Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 3240 0.40 Functional ≤ 10μM
    Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 310 0.48 Functional ≤ 10μM
    Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 2200 0.42 Functional ≤ 10μM
    Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 6170 0.38 Functional ≤ 10μM
    Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 2650 0.41 Functional ≤ 10μM
    Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 2040 0.42 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 981 0.44 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 4900 0.39 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5700 0.39 Functional ≤ 10μM
    Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 300 0.48 Functional ≤ 10μM
    Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 3240 0.40 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 220 0.49 Functional ≤ 10μM
    Z80473-1-O SISO (cluster #1 Of 2), Other Other 1000 0.44 Functional ≤ 10μM
    Z80604-1-O YAPC (cluster #1 Of 2), Other Other 5950 0.39 Functional ≤ 10μM
    Z80807-1-O D283 Cell Line (cluster #1 Of 1), Other Other 6800 0.38 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 2500 0.41 Functional ≤ 10μM
    Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 5000 0.39 Functional ≤ 10μM
    Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2200 0.42 Functional ≤ 10μM
    Z81235-1-O M4Beu Cell Line (cluster #1 Of 1), Other Other 1200 0.44 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1900 0.42 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5700 0.39 Functional ≤ 10μM
    Z81338-1-O T-cells (cluster #1 Of 3), Other Other 2200 0.42 Functional ≤ 10μM
    Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 4), Other Other 2470 0.41 ADME/T ≤ 10μM
    Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 1), Other Other 1860 0.42 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) 0.08 6.61 -40.9 3 4 0 71 305.205 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 7800 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) 0.61 5.75 -12.32 0 3 0 37 189.214 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dimethylphenyl)-2,5-pyrrolidinedione 1-(3,4-dimethylphenyl)-2,5-pyrro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 8100 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) 0.98 6.3 -12.68 0 3 0 37 203.241 1 ↓
    Hi High (pH 8-9.5) 3.04 2.89 -51.58 1 3 -1 48 202.233 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 7500 0.45 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 9600 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) 2.17 5.31 -8.27 1 4 0 55 239.658 4 ↓

    Analogs

    37795955
    37795955

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate methyl 4-(3,4-dichloroanilino)-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 370 0.53 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 4800 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) 2.78 0.93 -10.06 1 4 0 55 274.103 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 9300 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) 1.95 5.45 -8.58 1 4 0 55 219.24 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2200 0.47 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 7600 0.42 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) 2.32 6 -8.86 1 4 0 55 233.267 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 6200 0.41 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.46 5.5 -12.16 1 7 0 101 250.21 5 ↓

    Analogs

    36882398
    36882398
    41720226
    41720226
    41720246
    41720246
    41720261
    41720261
    41720266
    41720266

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-butylacridin-9-amine N-butylacridin-9-amine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2000 0.42 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) 4.99 8.85 -24.01 2 2 1 26 251.353 4 ↓
    Hi High (pH 8-9.5) 4.99 8.47 -8.19 1 2 0 25 250.345 4 ↓

    Analogs

    13558395
    13558395

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(tert-butyl)phenyl]-N'-(2-chloroethyl)urea N-[4-(tert-butyl)phenyl]-N'-(2-c…

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    Vendors

    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 8000 0.42 Functional ≤ 10μM
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 7600 0.42 Functional ≤ 10μM
    Z80096-2-O CHO-TAX 5-6 (cluster #2 Of 2), Other Other 3100 0.45 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 9100 0.42 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 3600 0.45 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3300 0.45 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 4100 0.44 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5200 0.44 Functional ≤ 10μM
    Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 6300 0.43 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 6200 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) 3.76 -1.33 -9.94 2 3 0 41 254.761 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-chloroethyl)-3-(2-naphthyl)urea 1-(2-chloroethyl)-3-(2-naphthyl)…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 6300 0.43 Functional ≤ 10μM
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 7200 0.42 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 5500 0.43 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 3000 0.45 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3000 0.45 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6200 0.43 Functional ≤ 10μM
    Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 7300 0.42 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5300 0.43 Functional ≤ 10μM
    Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 6100 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) 3.23 -2.34 -10.99 2 3 0 41 248.713 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-Chloroethyl)-3-(5-indanyl)urea; LS-159431; Urea, 1-(2-chloroethyl)-3-(5-indanyl)- 1-(2-Chloroethyl)-3-(5-indanyl)u…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 10000 0.44 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 10000 0.44 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5500 0.46 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 5000 0.46 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 5100 0.46 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 7300 0.45 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 10000 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) 2.47 -2.61 -10.36 2 3 0 41 238.718 3 ↓

    Analogs

    1704141
    1704141

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-Chloroethyl)-3-(4-ethylphenyl)urea; 1-(2-Chloroethyl)-3-(p-ethylphenyl)urea; LS-159392; Urea, 1-(2-chloroethyl)-3-(p-ethylphenyl)- 1-(2-Chloroethyl)-3-(4-ethylphen…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 6400 0.48 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 6400 0.48 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 2500 0.52 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2700 0.52 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3200 0.51 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5200 0.49 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5000 0.49 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) 2.97 -2.01 -10.08 2 3 0 41 226.707 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloroethyl)-1-(3,5-dimethylphenyl)urea 3-(2-chloroethyl)-1-(3,5-dimethy…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 10000 0.47 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 8800 0.47 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8800 0.47 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 8600 0.47 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) 2.88 4.75 -13.93 2 3 0 41 226.707 3 ↓

    Analogs

    36744453
    36744453
    41704574
    41704574
    41704576
    41704576

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-tert-butylphenyl)-1-ethyl-urea 3-(4-tert-butylphenyl)-1-ethyl-urea

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 0 0.00 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 70 0.63 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) 3.53 5.18 -11.8 2 3 0 41 220.316 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloroethyl)-1-(3,4-dimethylphenyl)urea 3-(2-chloroethyl)-1-(3,4-dimethy…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 8700 0.47 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 5400 0.49 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 3500 0.51 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3800 0.51 Functional ≤ 10μM
    Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3500 0.51 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 4200 0.50 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 7200 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) 2.88 4.75 -14.02 2 3 0 41 226.707 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-bromophenyl)-N'-(2-chloroethyl)urea N-(4-bromophenyl)-N'-(2-chloroet…

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    Vendors

    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 10000 0.50 Functional ≤ 10μM
    Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 9000 0.50 Functional ≤ 10μM
    Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 4600 0.53 Functional ≤ 10μM
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 8100 0.51 Functional ≤ 10μM
    Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 10000 0.50 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 10000 0.50 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) 2.86 -3.22 -9.82 2 3 0 41 277.549 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Aziridinecarboxanilide 1-Aziridinecarboxanilide

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    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 5800 0.61 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) 1.55 2.94 -13.36 1 3 0 32 162.192 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-K94650501-001-08-1 BRD-K94650501-001-08-1

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    Vendors

    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 100 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) 4.91 9.03 -30.32 3 4 1 55 328.395 3 ↓
    Hi High (pH 8-9.5) 4.91 8.63 -12.64 2 4 0 54 327.387 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-{4-[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenyl}-1H-pyrrole-2,5-dione 1-{4-[(2E)-3-(3,4-dichlorophenyl…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 6500 0.29 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 7700 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.22 10.57 -13.87 0 4 0 56 372.207 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-{4-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl}-1H-pyrrole-2,5-dione 1-{4-[(2E)-3-(4-methylphenyl)pro…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 1500 0.34 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 4100 0.31 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) 3.38 10.25 -13.97 0 4 0 56 317.344 4 ↓

    Parameters Provided:

    target.name = Z80193-10-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 'Z80193-10-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=Z80193-10-O&target.type=F10&filter.purchasability=purchasable

    Embed Link to Results

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