UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-methoxy-2-phenyl-4-quinolinol 6-methoxy-2-phenyl-4-quinolinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.46 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) 2.58 7.15 -16.36 1 3 0 42 251.285 2 ↓

Analogs

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Popular Name: 9-cyclohexyl-N,N'-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine 9-cyclohexyl-N,N'-bis[(4-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.09 14.66 -11.18 2 8 0 86 472.593 9 ↓
Lo Low (pH 4.5-6) 6.09 14.94 -35.48 3 8 1 87 473.601 9 ↓
Lo Low (pH 4.5-6) 6.09 15.04 -31.63 3 8 1 87 473.601 9 ↓

Analogs

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Popular Name: MYOSEVERIN MYOSEVERIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.22 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.22 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.22 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 2700 0.24 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 4800 0.23 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 5700 0.23 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 3300 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.93 12.79 -11.95 2 8 0 86 432.528 9 ↓
Lo Low (pH 4.5-6) 4.93 13.07 -35.61 3 8 1 87 433.536 9 ↓
Lo Low (pH 4.5-6) 4.93 13.18 -31.89 3 8 1 87 433.536 9 ↓

Analogs

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Popular Name: (2-chlorophenyl)BLAHone (2-chlorophenyl)BLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 890 0.40 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) 3.04 7.2 -11.51 1 4 0 51 299.713 1 ↓

Analogs

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Popular Name: DNC014648 DNC014648

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 490 0.37 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 490 0.37 Binding ≤ 10μM
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.37 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.37 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.37 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 440 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 7.67 -16.81 1 4 0 45 320.392 3 ↓

Analogs

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Popular Name: 7-Methoxy-2-phenyl-quinolin-4-ol 7-Methoxy-2-phenyl-quinolin-4-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 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) 2.58 7.15 -14.1 1 3 0 42 251.285 2 ↓
Lo Low (pH 4.5-6) 3.88 5.26 -26.61 2 3 1 44 252.293 2 ↓

Analogs

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Popular Name: 6-chloro-2-phenylquinolin-4-ol 6-chloro-2-phenylquinolin-4-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 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) 3.20 8.36 -13.23 1 2 0 33 255.704 1 ↓

Analogs

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Popular Name: 6-Fluoro-2-phenyl-4-quinolinol 6-Fluoro-2-phenyl-4-quinolinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 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) 1.71 7.92 -14.23 1 2 0 33 239.249 1 ↓

Analogs

34527023
34527023

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Popular Name: ABT-751 ABT-751

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.30 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 1111 0.32 Functional ≤ 10μM
Z80125-4-O DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other Other 839 0.33 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 340 0.35 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 190 0.36 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 786 0.33 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 960 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 350 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 170 0.36 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.37 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 658 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 270 0.35 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 190 0.36 Functional ≤ 10μM
Z81335-4-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #4 Of 5), Other Other 340 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 3.28 -12.76 3 7 0 101 371.418 6 ↓
Hi High (pH 8-9.5) 3.33 3.22 -44.02 2 7 -1 103 370.41 6 ↓

Analogs

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Popular Name: 2-(3-Methoxy-phenyl)-quinolin-4-ol 2-(3-Methoxy-phenyl)-quinolin-4-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 0.43 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.43 Binding ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 7.14 -15.88 1 3 0 42 251.285 2 ↓

Analogs

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Popular Name: 7-Fluoro-2-phenyl-4-quinolinol 7-Fluoro-2-phenyl-4-quinolinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 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) 2.69 7.91 -10.35 1 2 0 33 239.249 1 ↓

Analogs

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Popular Name: CHM-1 CHM-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 680 0.41 Binding ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 850 0.40 Functional ≤ 10μM
Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 80 0.47 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 150 0.45 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 6.6 -12.6 1 4 0 51 283.258 1 ↓

Analogs

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Popular Name: phenylBLAHone phenylBLAHone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.43 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.43 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 630 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 6.52 -13.51 1 4 0 51 265.268 1 ↓

Analogs

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Popular Name: 7-methyl-2-(3-thienyl)-8H-[1,8]naphthyridin-4-one 7-methyl-2-(3-thienyl)-8H-[1,8]n…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.42 Functional ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.42 Functional ≤ 10μM
TBB2B-2-E Tubulin Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 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) 2.13 5.47 -18.46 1 3 0 46 242.303 1 ↓
Hi High (pH 8-9.5) 2.59 5.14 -48.36 0 3 -1 49 241.295 1 ↓

Parameters Provided:

target.name = TBB2B-2-E
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 'TBB2B-2-E' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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