UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23254625
23254625

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Popular Name: 4-[(4-chloro-5-methoxy-2-methyl-phenyl)amino]-8-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g] 4-[(4-chloro-5-methoxy-2-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.31 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.24 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 220 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.5 0.32 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.5 0.32 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 220 0.24 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 220 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) 5.64 12.19 -47.54 2 8 1 84 547.079 8 ↓
Mid Mid (pH 6-8) 5.64 12.04 -48.62 2 8 1 84 547.079 8 ↓
Mid Mid (pH 6-8) 5.64 9.72 -14.14 1 8 0 83 546.071 8 ↓

Analogs

23254623
23254623

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Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-8-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quino 4-[(2,4-dichloro-5-methoxy-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.24 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 260 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.1 0.32 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.1 0.32 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 260 0.24 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 260 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) 5.87 11.85 -43.09 2 8 1 84 567.497 8 ↓
Mid Mid (pH 6-8) 5.87 11.75 -44.25 2 8 1 84 567.497 8 ↓
Mid Mid (pH 6-8) 5.87 9.38 -10.98 1 8 0 83 566.489 8 ↓

Analogs

23357914
23357914

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Popular Name: 8-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3- 8-methoxy-7-[2-(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.29 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.19 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 2000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.6 0.29 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.6 0.29 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 2000 0.19 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2000 0.19 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) 4.24 10.6 -49.02 2 10 1 103 558.659 10 ↓
Mid Mid (pH 6-8) 4.24 10.51 -50.53 2 10 1 103 558.659 10 ↓
Mid Mid (pH 6-8) 4.24 8.13 -16.78 1 10 0 101 557.651 10 ↓

Analogs

23357911
23357911

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Popular Name: 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3- 7-methoxy-8-[2-(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.31 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.22 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 270 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.69 0.31 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.69 0.31 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 270 0.22 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 270 0.22 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) 4.24 10.6 -49.65 2 10 1 103 558.659 10 ↓
Mid Mid (pH 6-8) 4.24 10.5 -50.63 2 10 1 103 558.659 10 ↓
Mid Mid (pH 6-8) 4.24 8.14 -16.8 1 10 0 101 557.651 10 ↓

Analogs

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Popular Name: 4-[(4-chloro-5-methoxy-2-methyl-phenyl)amino]-7,8-dimethoxy-benzo[g]quinoline-3-carbonitrile 4-[(4-chloro-5-methoxy-2-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.30 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 210 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.4 0.40 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1.4 0.40 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 210 0.30 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 210 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) 5.72 9.2 -13.03 1 6 0 76 433.895 5 ↓
Lo Low (pH 4.5-6) 5.72 9.46 -45.33 2 6 1 78 434.903 5 ↓

Analogs

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Popular Name: 4-[(2,4-dichlorophenyl)amino]-8-methoxy-7-(2-morpholinoethoxy)benzo[g]quinoline-3-carbonitrile 4-[(2,4-dichlorophenyl)amino]-8-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.31 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.23 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 970 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 13 0.31 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 13 0.31 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 970 0.23 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 970 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) 5.84 10.34 -10.78 1 7 0 80 523.42 7 ↓
Lo Low (pH 4.5-6) 5.84 13.05 -94.75 3 7 2 82 525.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-dichlorophenyl)amino]-7-methoxy-8-(2-morpholinoethoxy)benzo[g]quinoline-3-carbonitrile 4-[(2,4-dichlorophenyl)amino]-7-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.28 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 48 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2 0.34 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2 0.34 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 48 0.28 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 48 0.28 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) 5.84 10.33 -10.78 1 7 0 80 523.42 7 ↓
Lo Low (pH 4.5-6) 5.84 13.05 -101.5 3 7 2 82 525.436 7 ↓

Parameters Provided:

ring.id = 138444
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 = 138444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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