UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-furyl]quinoline-3-c 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
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.29 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 46 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.43 0.36 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.7 0.33 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.43 0.36 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2.7 0.33 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 46 0.29 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 46 0.29 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) 5.82 11.48 -47.17 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 5.82 11.56 -43.14 2 7 1 79 523.444 6 ↓
Mid Mid (pH 6-8) 5.82 9.09 -9.52 1 7 0 78 522.436 6 ↓

Analogs

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Popular Name: SKI-758 SKI-758

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.24 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
LCK-2-E Tyrosine-protein Kinase LCK (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.28 Functional ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.29 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 20 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 230 0.24 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.4 0.35 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.78 0.34 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 230 0.24 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.4 0.35 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 0.78 0.34 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 15 0.29 Functional ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 20 0.28 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 15 0.29 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) 5.81 10.96 -44.28 2 8 1 88 553.47 7 ↓
Mid Mid (pH 6-8) 5.81 11.09 -43.99 2 8 1 88 553.47 7 ↓
Mid Mid (pH 6-8) 5.81 8.62 -9.24 1 8 0 87 552.462 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-dichlorophenyl)amino]-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-furyl]quinoline-3-carbonitrile 4-[(2,4-dichlorophenyl)amino]-7-…

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Activity (Go SEA)

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 11 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.27 Functional ≤ 10μM
Z80416-1-O Rat1 (Fibroblast Cells) (cluster #1 Of 1), Other Other 260 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 11 0.33 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 11 0.33 Binding ≤ 10μM
Z80416 Z80416 Rat1 (Fibroblast Cells) 260 0.27 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 260 0.27 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 12.11 -44.26 2 6 1 70 493.418 5 ↓
Mid Mid (pH 6-8) 5.84 12.24 -43.46 2 6 1 70 493.418 5 ↓
Mid Mid (pH 6-8) 5.84 9.77 -8.24 1 6 0 68 492.41 5 ↓

Parameters Provided:

ring.id = 138582
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 = 138582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138582&filter.purchasability=annotated

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