UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one 2-[2-methoxy-4-(4-methylpiperazi…

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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) 3.12 11.67 -85.76 4 9 2 94 447.543 4 ↓
Hi High (pH 8-9.5) 3.12 8.82 -11.76 2 9 0 91 445.527 4 ↓
Mid Mid (pH 6-8) 3.12 11.18 -48.94 3 9 1 93 446.535 4 ↓

Analogs

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Popular Name: BRD-K64857848-001-01-5 BRD-K64857848-001-01-5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACK1-1-E Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.26 Binding ≤ 10μM
DCLK1-1-E Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
DCLK2-1-E Serine/threonine-protein Kinase DCLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.33 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.26 Binding ≤ 10μM
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.28 Binding ≤ 10μM
TNK1-1-E Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 190 0.28 Binding ≤ 1μM
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 29 0.31 Binding ≤ 1μM
DCLK1_HUMAN O15075 Serine/threonine-protein Kinase DCLK1, Human 1.2 0.37 Binding ≤ 1μM
DCLK2_HUMAN Q8N568 Serine/threonine-protein Kinase DCLK2, Human 10 0.33 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 450 0.26 Binding ≤ 1μM
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 440 0.26 Binding ≤ 1μM
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 190 0.28 Binding ≤ 10μM
TNK1_HUMAN Q13470 Non-receptor Tyrosine-protein Kinase TNK1, Human 29 0.31 Binding ≤ 10μM
DCLK1_HUMAN O15075 Serine/threonine-protein Kinase DCLK1, Human 1.2 0.37 Binding ≤ 10μM
DCLK2_HUMAN Q8N568 Serine/threonine-protein Kinase DCLK2, Human 10 0.33 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 450 0.26 Binding ≤ 10μM
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 440 0.26 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) 3.64 13.3 -85.75 3 9 2 83 461.57 4 ↓
Hi High (pH 8-9.5) 3.64 10.44 -12.09 1 9 0 80 459.554 4 ↓
Mid Mid (pH 6-8) 3.64 12.8 -49.47 2 9 1 82 460.562 4 ↓

Analogs

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Popular Name: 2-[4-(4-hydroxy-1-piperidyl)-2-methoxy-anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-on 2-[4-(4-hydroxy-1-piperidyl)-2-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 240 0.27 Binding ≤ 1μM
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 240 0.27 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) 2.77 10.2 -38.66 3 9 1 99 461.546 4 ↓
Mid Mid (pH 6-8) 2.77 9.75 -13.71 2 9 0 97 460.538 4 ↓
Lo Low (pH 4.5-6) 2.77 10.73 -92.69 4 9 2 100 462.554 4 ↓

Analogs

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Popular Name: 2-(2-methoxy-4-morpholino-anilino)-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one 2-(2-methoxy-4-morpholino-anilin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 260 0.28 Binding ≤ 1μM
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 260 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) 3.59 11.12 -38.73 2 9 1 88 447.519 4 ↓
Mid Mid (pH 6-8) 3.59 10.66 -12.78 1 9 0 86 446.511 4 ↓

Parameters Provided:

ring.id = 466039
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 = 466039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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