UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(isopropyl-(2-methoxyethyl)amino)methyl]-N-[2-(2-methoxyphenyl)ethyl]quinazolin-4-amine 2-[(isopropyl-(2-methoxyethyl)am…

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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) 3.90 -0.27 -30.33 2 6 1 61 409.554 11 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]quinazolin-4-amine N-[(1S)-2-(4-fluorophenyl)-1-met…

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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) 3.82 10.33 -11.29 1 3 0 38 281.334 4 ↓
Lo Low (pH 4.5-6) 3.82 10.8 -31.54 2 3 1 39 282.342 4 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]quinazolin-4-amine N-[(1R)-2-(4-fluorophenyl)-1-met…

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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) 3.82 10.33 -11.32 1 3 0 38 281.334 4 ↓
Lo Low (pH 4.5-6) 3.82 10.8 -31.56 2 3 1 39 282.342 4 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)-2-(quinazolin-4-ylamino)ethanol (1R)-1-(2-fluorophenyl)-2-(quina…

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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) 2.45 6.28 -10.22 2 4 0 58 283.306 4 ↓
Lo Low (pH 4.5-6) 2.45 6.75 -30.24 3 4 1 59 284.314 4 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)-2-(quinazolin-4-ylamino)ethanol (1S)-1-(2-fluorophenyl)-2-(quina…

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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) 2.45 6.23 -10.34 2 4 0 58 283.306 4 ↓
Lo Low (pH 4.5-6) 2.45 6.7 -30.27 3 4 1 59 284.314 4 ↓

Analogs

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Popular Name: 6,7-dimethoxy-N-phenethyl-4-quinazolinamine 6,7-dimethoxy-N-phenethyl-4-quin…

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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) 2.95 8.55 -10.66 1 5 0 56 309.369 6 ↓
Lo Low (pH 4.5-6) 2.95 9.02 -33.77 2 5 1 58 310.377 6 ↓

Analogs

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Popular Name: (1S)-1-phenyl-N'-quinazolin-4-yl-ethane-1,2-diamine (1S)-1-phenyl-N'-quinazolin-4-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) 0.63 6.88 -57.76 4 4 1 65 265.34 4 ↓
Hi High (pH 8-9.5) 0.63 6.46 -8.2 3 4 0 64 264.332 4 ↓
Lo Low (pH 4.5-6) 0.63 7.34 -101.66 5 4 2 67 266.348 4 ↓

Analogs

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Popular Name: (1R)-1-phenyl-N'-quinazolin-4-yl-ethane-1,2-diamine (1R)-1-phenyl-N'-quinazolin-4-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) 0.63 6.88 -57.76 4 4 1 65 265.34 4 ↓
Hi High (pH 8-9.5) 0.63 6.53 -9.26 3 4 0 64 264.332 4 ↓
Lo Low (pH 4.5-6) 0.63 7.34 -101.67 5 4 2 67 266.348 4 ↓

Analogs

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Popular Name: 2-(2-aminoethyl)-N-[2-(4-fluorophenyl)ethyl]quinazolin-4-amine 2-(2-aminoethyl)-N-[2-(4-fluorop…

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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 7.32 -47.5 4 4 1 65 311.384 6 ↓
Hi High (pH 8-9.5) 2.58 6.94 -11.37 3 4 0 64 310.376 6 ↓
Lo Low (pH 4.5-6) 2.58 7.87 -100.61 5 4 2 67 312.392 6 ↓

Analogs

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Popular Name: (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-(quinazolin-4-ylamino)propanoic (2S)-3-[4-(dimethylcarbamoyloxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104293-1-O Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other Other 190 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 190 0.34 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 190 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 10.79 -59.75 1 8 -1 107 379.396 7 ↓
Lo Low (pH 4.5-6) 0.72 11.26 -50.61 2 8 0 109 380.404 7 ↓

Analogs

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Popular Name: 4-[2-(quinazolin-4-ylamino)ethyl]phenol 4-[2-(quinazolin-4-ylamino)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) 2.84 6.46 -11.25 2 4 0 58 265.316 4 ↓
Lo Low (pH 4.5-6) 2.84 6.93 -32.58 3 4 1 59 266.324 4 ↓

Analogs

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Popular Name: 6-fluoro-N-[2-(4-methoxyphenyl)ethyl]quinazolin-4-amine 6-fluoro-N-[2-(4-methoxyphenyl)e…

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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) 2.55 8.68 -8.95 1 4 0 47 297.333 5 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(2-chlorophenyl)ethyl]quinazolin-4-amine 6-chloro-N-[2-(2-chlorophenyl)et…

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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) 4.61 10.24 -7.27 1 3 0 38 318.207 4 ↓

Analogs

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Popular Name: N-[2-(2-chlorophenyl)ethyl]quinazolin-4-amine N-[2-(2-chlorophenyl)ethyl]quina…

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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 9.73 -9.61 1 3 0 38 283.762 4 ↓
Lo Low (pH 4.5-6) 3.95 10.19 -29.25 2 3 1 39 284.77 4 ↓

Analogs

6774595
6774595

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Popular Name: 3-[(7-chloro-2-ethyl-quinazolin-4-yl)-phenethyl-amino]-N-[(1S)-1-methylpropyl]propanamide 3-[(7-chloro-2-ethyl-quinazolin-…

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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) 5.47 13.88 -9.58 1 5 0 58 439.003 10 ↓
Lo Low (pH 4.5-6) 5.47 14.42 -31.83 2 5 1 59 440.011 10 ↓

Analogs

6774595
6774595

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Popular Name: 3-[(7-chloro-2-ethyl-quinazolin-4-yl)-phenethyl-amino]-N-[(1R)-1-methylpropyl]propanamide 3-[(7-chloro-2-ethyl-quinazolin-…

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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) 5.47 13.88 -9.54 1 5 0 58 439.003 10 ↓
Lo Low (pH 4.5-6) 5.47 14.42 -31.9 2 5 1 59 440.011 10 ↓

Analogs

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Popular Name: 3-[(7-chloro-2-ethyl-quinazolin-4-yl)-phenethyl-amino]propanoic 3-[(7-chloro-2-ethyl-quinazolin-…

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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) 4.40 13.66 -44.67 0 5 -1 69 382.871 8 ↓
Lo Low (pH 4.5-6) 4.40 14.2 -49.56 1 5 0 70 383.879 8 ↓

Analogs

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Popular Name: (1R)-1-(4-aminophenyl)-2-(quinazolin-4-ylamino)ethanol (1R)-1-(4-aminophenyl)-2-(quinaz…

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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) 1.41 4.1 -9.8 4 5 0 84 280.331 4 ↓
Lo Low (pH 4.5-6) 1.41 4.56 -30.23 5 5 1 85 281.339 4 ↓

Analogs

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Popular Name: (1S)-1-(4-aminophenyl)-2-(quinazolin-4-ylamino)ethanol (1S)-1-(4-aminophenyl)-2-(quinaz…

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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) 1.41 4.01 -9.92 4 5 0 84 280.331 4 ↓
Lo Low (pH 4.5-6) 1.41 4.48 -30.39 5 5 1 85 281.339 4 ↓

Parameters Provided:

ring.id = 47821
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 = 47821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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