UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]butane-1,4-diamine N-[(4R)-3,3-dimethyl-4-(4-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.57 -91.8 6 4 2 66 352.526 6 ↓

Analogs

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Popular Name: N-[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]butane-1,4-diamine N-[(4S)-3,3-dimethyl-4-(4-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 7.59 -91.83 6 4 2 66 352.526 6 ↓

Analogs

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Popular Name: N-[3-[[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]butane-1,4-diamine N-[3-[[(4R)-3,3-dimethyl-4-(4-me…

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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) 3.16 8.45 -173.07 8 5 3 82 410.63 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]butane-1,4-diamine N-[3-[[(4S)-3,3-dimethyl-4-(4-me…

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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) 3.16 8.43 -173.27 8 5 3 82 410.63 10 ↓

Analogs

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Popular Name: N'-(3-aminopropyl)-N-[3-[[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]bu N'-(3-aminopropyl)-N-[3-[[(4R)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3100 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) 2.87 9.14 -261.97 10 6 4 99 468.734 14 ↓
Hi High (pH 8-9.5) 2.87 7.7 -98.84 8 6 2 93 466.718 15 ↓
Hi High (pH 8-9.5) 2.87 8.66 -108.94 8 6 2 96 466.718 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-aminopropyl)-N-[3-[[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]bu N'-(3-aminopropyl)-N-[3-[[(4S)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3100 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) 2.87 9.14 -261.94 10 6 4 99 468.734 14 ↓
Hi High (pH 8-9.5) 2.87 8.68 -108.91 8 6 2 96 466.718 15 ↓
Hi High (pH 8-9.5) 2.87 7.72 -98.78 8 6 2 93 466.718 15 ↓

Parameters Provided:

ring.id = 224043
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 = 224043 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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