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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2,4-dichloro-5-methoxy-phenyl)amino]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridyl]thieno[2,3- 7-[(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 13 0.31 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 Functional ≤ 10μM
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
RAF1-2-E Serine/threonine-protein Kinase RAF (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.25 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
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 1600 0.23 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 2000 0.22 Functional ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1600 0.23 Functional ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1.3 0.35 Functional ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 1.3 0.35 Functional ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 420 0.25 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) 5.40 10.31 -44.6 2 7 1 79 540.5 6 ↓
Mid Mid (pH 6-8) 5.40 10.19 -49.45 2 7 1 79 540.5 6 ↓
Mid Mid (pH 6-8) 5.40 7.84 -10.43 1 7 0 77 539.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2,4-dichlorophenyl)amino]-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridyl]thieno[2,3-e]pyridine- 7-[(2,4-dichlorophenyl)amino]-2-…

Find On: PubMed — Wikipedia — Google

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 47 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 47 0.30 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 47 0.30 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) 5.42 11.33 -43.26 2 6 1 69 510.474 5 ↓
Mid Mid (pH 6-8) 5.42 11.21 -48.43 2 6 1 69 510.474 5 ↓
Mid Mid (pH 6-8) 5.42 8.86 -8.15 1 6 0 68 509.466 5 ↓

Parameters Provided:

ring.id = 138438
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 = 138438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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