UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2-benzoxazol-3-ylmethanesulfonyl 1,2-benzoxazol-3-ylmethanesulfonyl

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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) 1.92 2.26 -14.75 0 4 0 60 231.66 2 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[7-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide N,N-dimethyl-2-[7-methyl-2-(p-to…

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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) 3.15 10.87 -27.89 1 4 1 39 308.405 3 ↓
Mid Mid (pH 6-8) 3.15 10.39 -17.28 0 4 0 38 307.397 3 ↓

Analogs

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Popular Name: 6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]-pyridine-3-acetic acid 6-Methyl-2-(4-methylphenyl)imida…

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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

Analogs

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Popular Name: 5-Amino-1H-pyrazole-4-carbonitrile 5-Amino-1H-pyrazole-4-carbonitrile

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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) -0.39 0.3 -8.82 3 4 0 78 108.104 0 ↓
Ref Reference (pH 7) -0.39 0.31 -7.61 3 4 0 78 108.104 0 ↓

Analogs

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Popular Name: [(1S,2S,3R,4S,5S)-2,3,4-tribenzoyloxy-1-hydroxy-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]cyclohexy [(1S,2S,3R,4S,5S)-2,3,4-tribenzo…

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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) 5.51 15.37 -50.93 5 12 1 183 684.718 17 ↓
Hi High (pH 8-9.5) 5.51 14.96 -25.73 4 12 0 178 683.71 17 ↓

Analogs

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Popular Name: [(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2S,3R,4S,5S,6R)-3,4,5-tribenzo…

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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) 6.63 17.51 -18.99 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: 2,3,4,6-Tetra-O-benzoyl-D-mannopyranose 2,3,4,6-Tetra-O-benzoyl-D-mannop…

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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) 6.63 17.35 -21.54 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(2S,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2S,3S,4S,5S,6R)-3,4,5-tribenzo…

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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) 6.63 17.51 -19.43 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxy-tetrahydropyran-2-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-tribenzo…

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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) 6.63 17.55 -23.56 1 10 0 135 596.588 13 ↓

Analogs

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Popular Name: [(1S,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1S,2S,3R,4S)-2,3,4-tribenzoylo…

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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) 6.18 18.13 -23.58 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1R,2S,3R,4S)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1R,2S,3R,4S)-2,3,4-tribenzoylo…

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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) 6.18 18.43 -21.48 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1S,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1S,2S,3R,4R)-2,3,4-tribenzoylo…

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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) 6.18 19.16 -22.91 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: [(1R,2S,3R,4R)-2,3,4-tribenzoyloxy-1-hydroxy-5-oxo-cyclohexyl]methyl [(1R,2S,3R,4R)-2,3,4-tribenzoylo…

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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) 6.18 17.56 -25.22 1 10 0 143 608.599 13 ↓

Analogs

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Popular Name: 2-[[(1S,2S,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2S,3S,4S,5R)-2,3,4-tribe…

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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) 7.21 13.56 -55.87 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 12.45 -7.78 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2S,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2S,3S,4S,5S)-2,3,4-tribe…

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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) 7.21 13.17 -53.93 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 11.97 -8.02 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2R,3S,4S,5R)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2R,3S,4S,5R)-2,3,4-tribe…

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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) 7.21 15.71 -44.39 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 15.23 -8.5 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[[(1S,2R,3S,4S,5S)-2,3,4-tribenzyl-5-hydroxy-5-phenethyl-cyclohexyl]amino]propane-1,3-diol 2-[[(1S,2R,3S,4S,5S)-2,3,4-tribe…

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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) 7.21 14.13 -45.76 5 4 1 77 564.79 13 ↓
Hi High (pH 8-9.5) 7.21 14.15 -8.21 4 4 0 73 563.782 13 ↓

Analogs

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Popular Name: 2-[(Dimethylamino)methylene]-3-(3,4-methylenedioxyphenyl)-3-oxopropanenitrile 2-[(Dimethylamino)methylene]-3-(…

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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) 6.75 16.62 -47.26 0 8 -1 99 524.645 13 ↓
Lo Low (pH 4.5-6) 6.75 18.17 -20.86 1 8 0 101 525.653 13 ↓

Analogs

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Popular Name: 1-(3,4-METHYLENEDIOXY)PHENYL-2-BUTANONE 1-(3,4-METHYLENEDIOXY)PHENYL-2-B…

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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) 2.58 13.02 -140.6 0 8 -2 113 419.485 9 ↓
Lo Low (pH 4.5-6) 2.58 13.28 -74.85 1 8 -1 115 420.493 9 ↓

Analogs

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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) 4.93 12.52 -11.45 0 6 0 67 454.611 7 ↓
Mid Mid (pH 6-8) 4.93 13.24 -40.62 1 6 1 68 455.619 7 ↓

Analogs

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Popular Name: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-cyclohexyl-1-ethoxycarbonyl-propyl]amino]propanoyl]-2,3,3a,4,5,6,7,7 (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-3-…

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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) 3.59 11.68 -47.17 1 7 -1 99 435.585 10 ↓
Mid Mid (pH 6-8) 3.59 12.13 -44.05 2 7 0 103 436.593 10 ↓

Analogs

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Popular Name: Trandolapril Trandolapril

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 0.93 0.41 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 0.93 0.41 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

Analogs

35572125
35572125
35643838
35643838

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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: N-Dealkylated tolterodine N-Dealkylated tolterodine

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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) 4.60 8.31 -38.26 3 2 1 37 284.423 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 8.72 21.33 -18.14 0 6 0 62 570.737 9 ↓
Mid Mid (pH 6-8) 8.72 21.75 -32.53 1 6 1 63 571.745 9 ↓
Lo Low (pH 4.5-6) 8.72 22.01 -80.16 2 6 2 64 572.753 9 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 8.72 20.7 -16.07 0 6 0 62 570.737 9 ↓
Mid Mid (pH 6-8) 8.72 21.14 -30.86 1 6 1 63 571.745 9 ↓
Lo Low (pH 4.5-6) 8.72 21.26 -38.85 1 6 1 63 571.745 9 ↓

Analogs

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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) 8.21 20.22 -19.17 0 6 0 62 542.683 9 ↓
Mid Mid (pH 6-8) 8.21 20.63 -33.06 1 6 1 63 543.691 9 ↓
Lo Low (pH 4.5-6) 8.21 20.89 -80.33 2 6 2 64 544.699 9 ↓

Analogs

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Popular Name: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzamide 2-[4-[[4-methyl-6-(1-methylbenzi…

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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) 6.85 15.6 -21.45 2 6 0 79 513.645 7 ↓
Mid Mid (pH 6-8) 6.85 16.02 -34.57 3 6 1 80 514.653 7 ↓
Lo Low (pH 4.5-6) 6.85 16.28 -80.12 4 6 2 81 515.661 7 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…

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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) 5.37 13.74 -7.21 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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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) 5.37 13.5 -9.75 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-methoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8, [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…

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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) 5.37 13.58 -14.32 0 5 0 62 432.601 8 ↓

Analogs

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Popular Name: methyl 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) 4.26 10.63 -15.39 2 6 0 93 450.616 12 ↓

Analogs

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Popular Name: methyl 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) 4.26 10.24 -13.79 2 6 0 93 450.616 12 ↓

Analogs

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Popular Name: methyl 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) 4.26 9.67 -15.96 2 6 0 93 450.616 12 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 6.76 -17.67 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 6.27 -18.29 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 5.87 -16.96 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydroxypropyl] [(2R)-2,3-dihydroxypropyl]

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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) 2.99 5.31 -18.75 4 8 0 134 510.668 15 ↓

Analogs

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Popular Name: [(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8 [(1S,7S,8S,8aR)-8-[2-[(2S,4R)-4-…

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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) 4.59 11.23 -11.09 1 5 0 73 416.558 7 ↓

Analogs

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Popular Name: [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-3-methylene-2,7,8 [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-…

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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) 4.59 11.1 -10.7 1 5 0 73 416.558 7 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)…

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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) 5.75 14.71 -7.12 0 5 0 62 446.628 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aS)-8-[2-[(2S,4R)…

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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) 5.75 14.46 -9.64 0 5 0 62 446.628 9 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)…

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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) 5.75 14.82 -13.52 0 5 0 62 446.628 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-ethoxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8 [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)…

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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) 5.75 14.55 -14.39 0 5 0 62 446.628 9 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aR)-8-[(3S,5S)-3,…

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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) 5.32 9.74 -6.85 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aR)-8-[(3R,5S)-3,…

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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) 5.32 10.65 -7.25 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aS)-8-[(3S,5S)-3,…

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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) 5.32 9.1 -8.41 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: [(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-y [(1S,3R,7S,8S,8aS)-8-[(3R,5S)-3,…

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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) 5.32 10.24 -7.95 2 4 0 67 406.607 10 ↓

Analogs

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Popular Name: (Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale (Z,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2…

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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) 4.85 12.42 -46.69 1 5 -1 87 417.566 10 ↓

Analogs

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Popular Name: (Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthale (Z,5R)-7-[(1S,2S,6R,8S,8aS)-8-(2…

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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) 4.85 11.86 -47.59 1 5 -1 87 417.566 10 ↓

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page.num = 1
catalog.name = molcan
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'molcan' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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