UCSF
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Analogs

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Popular Name: 3-[7-[4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]-2-(4-pyridyl)pyrazolo[1,5-a]pyri 3-[7-[4-[(1R,5S)-8-methyl-3,8-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 300 0.25 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1300 0.22 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 270 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 0.9 0.34 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 0.9 0.34 Binding ≤ 10μM
Z103203 Z103203 A375 300 0.25 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 1300 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 270 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) 4.22 12.81 -49.88 2 7 1 71 489.603 4 ↓
Hi High (pH 8-9.5) 4.22 10.49 -13.6 1 7 0 70 488.595 4 ↓
Lo Low (pH 4.5-6) 4.22 13.27 -87.02 3 7 2 72 490.611 4 ↓

Analogs

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Popular Name: 3-(3-methoxyphenyl)-7-[4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]-2-(4-pyridyl)py 3-(3-methoxyphenyl)-7-[4-[(1R,5S…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.29 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 1900 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 17 0.29 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 17 0.29 Binding ≤ 10μM
Z103203 Z103203 A375 1900 0.21 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) 4.76 14.96 -50 1 7 1 60 503.63 5 ↓
Hi High (pH 8-9.5) 4.76 12.65 -13.9 0 7 0 59 502.622 5 ↓
Lo Low (pH 4.5-6) 4.76 15.42 -87.55 2 7 2 61 504.638 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[7-[4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]-2-(4-pyridyl)pyrazolo[1 2-chloro-5-[7-[4-[(1R,5S)-8-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 170 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 0.32 0.35 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 0.32 0.35 Binding ≤ 10μM
Z103203 Z103203 A375 170 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) 5.11 13.37 -49.03 2 7 1 71 524.048 4 ↓
Hi High (pH 8-9.5) 5.11 11.82 -55.15 0 7 -1 73 522.032 4 ↓
Hi High (pH 8-9.5) 5.11 11.06 -12.48 1 7 0 70 523.04 4 ↓

Parameters Provided:

ring.id = 259239
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 = 259239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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