UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4,6-dimethyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 363 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 363 0.39 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 363 0.39 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) 5.56 12.65 -8.83 0 3 0 42 368.278 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4,6-dimethyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4-isopropyl-phenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 47 0.49 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 47 0.49 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) 5.88 12.45 -8.5 0 2 0 18 343.268 2 ↓

Analogs

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Popular Name: 1-(2-bromo-4,6-dimethoxy-phenyl)-4,6-dimethyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4,6-dimethoxy-phenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 29 0.44 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 29 0.44 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) 4.30 9.87 -10.4 0 5 0 60 386.249 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4,6-dimethoxy-phenyl)-4,6-dimethyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4,6-dimethoxy-phenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 1 0.57 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 1 0.57 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) 4.62 9.65 -10.52 0 4 0 36 361.239 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-6-methyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1277 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 1277 0.38 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) 4.80 12.23 -8.98 0 3 0 42 354.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-6-methyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4-isopropyl-phenyl)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 222 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 222 0.47 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 222 0.47 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) 5.12 11.77 -8.15 0 2 0 18 329.241 2 ↓

Analogs

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Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-6-chloro-4-methyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 446 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 446 0.39 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 446 0.39 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) 6.14 12.46 -8.3 0 3 0 42 388.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-6-chloro-4-methyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4-isopropyl-phenyl)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 79 0.47 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 79 0.47 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) 6.46 12.23 -8.4 0 2 0 18 363.686 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 722 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 722 0.37 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 722 0.37 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) 5.79 12.59 -9.14 0 3 0 42 388.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4-isopropyl-phenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 67 0.48 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 67 0.48 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) 6.11 12.28 -7.21 0 2 0 18 363.686 2 ↓

Analogs

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Popular Name: 1-(4-isopropylphenyl)-4,6-dimethyl-pyrrolo[2,3-b]pyridine 1-(4-isopropylphenyl)-4,6-dimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2462 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 2462 0.39 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) 4.93 11.94 -8.53 0 2 0 18 264.372 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4-methyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-4…

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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) 5.12 12.04 -8.77 0 3 0 42 354.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4-methyl-pyrrolo[2,3-b]pyridine 1-(2-bromo-4-isopropyl-phenyl)-4…

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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) 5.44 11.83 -7.99 0 2 0 18 329.241 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-6-hydroxy-4-methyl-pyrrolo[5,4-b]pyridine-3-carbonitrile 1-(2-bromo-4-isopropyl-phenyl)-6…

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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) 5.25 7.92 -10.39 1 4 0 62 370.25 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4,6-dimethyl-pyrrolo[5,4-b]pyridine-3-carboxamide 1-(2-bromo-4-isopropyl-phenyl)-4…

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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) 4.63 9.16 -12.76 2 4 0 61 386.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-isopropyl-phenyl)-4,6-dimethyl-pyrrolo[5,4-b]pyridine-3-carboxylic 1-(2-bromo-4-isopropyl-phenyl)-4…

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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) 5.38 11.82 -53.85 0 4 -1 58 386.269 3 ↓

Parameters Provided:

ring.id = 227512
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 = 227512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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