UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[2-(2-fluorophenyl)-4-pyridyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione 3-[[2-(2-fluorophenyl)-4-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.25 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 2200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5800 0.25 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2200 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) 3.26 8.93 -52.99 2 5 0 73 388.422 5 ↓
Mid Mid (pH 6-8) 3.26 8.68 -13.23 1 5 0 71 387.414 5 ↓
Mid Mid (pH 6-8) 3.26 8.98 -52.09 2 5 0 73 388.422 5 ↓

Analogs

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Popular Name: 3-[[2-(3-methoxyphenyl)-4-pyridyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione 3-[[2-(3-methoxyphenyl)-4-pyridy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 3700 0.25 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) 3.18 8.13 -54.88 2 6 0 82 400.458 6 ↓
Mid Mid (pH 6-8) 3.18 7.78 -12.56 1 6 0 81 399.45 6 ↓
Mid Mid (pH 6-8) 3.18 8.07 -56.03 2 6 0 82 400.458 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridyl)amino]cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2600 0.28 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) 3.15 8.83 -55.81 2 5 0 73 370.432 5 ↓
Mid Mid (pH 6-8) 3.15 8.48 -10.09 1 5 0 71 369.424 5 ↓
Mid Mid (pH 6-8) 3.15 8.77 -57.08 2 5 0 73 370.432 5 ↓

Parameters Provided:

ring.id = 581359
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 = 581359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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