UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-(4-bromophenyl)-N4,N4-bis[3-(dibutylamino)propyl]-6-methyl-pyrimidine-2,4-diamine N2-(4-bromophenyl)-N4,N4-bis[3-(…

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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) 9.15 24.69 -98.67 3 6 2 50 619.781 23 ↓
Mid Mid (pH 6-8) 9.15 25.06 -164.16 4 6 3 51 620.789 23 ↓

Analogs

8702901
8702901

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Popular Name: 2-(2,6-dimethylanilino)pyrimidine-5-carboxylic 2-(2,6-dimethylanilino)pyrimidin…

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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) 2.51 8.67 -43.31 1 5 -1 78 242.258 3 ↓

Analogs

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Popular Name: N'-hydroxy-3-(phenyl-pyrimidin-2-yl-amino)propanamidine N'-hydroxy-3-(phenyl-pyrimidin-2…

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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) 1.20 6.28 -11.68 3 6 0 88 257.297 5 ↓

Analogs

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Popular Name: 3-(phenyl-pyrimidin-2-yl-amino)propanenitrile 3-(phenyl-pyrimidin-2-yl-amino)p…

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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) 1.37 9.85 -8.99 0 4 0 53 224.267 4 ↓

Analogs

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Popular Name: 5-bromo-N-(o-tolyl)pyrimidin-2-amine 5-bromo-N-(o-tolyl)pyrimidin-2-a…

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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) 3.68 8.48 -4.56 1 3 0 38 264.126 2 ↓

Analogs

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Popular Name: 5-bromo-N-methyl-N-phenyl-pyrimidin-2-amine 5-bromo-N-methyl-N-phenyl-pyrimi…

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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) 3.09 9.09 -4.89 0 3 0 29 264.126 2 ↓

Analogs

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Popular Name: 5-bromo-N-(2-fluorophenyl)pyrimidin-2-amine 5-bromo-N-(2-fluorophenyl)pyrimi…

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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) 3.40 7.87 -5.09 1 3 0 38 268.089 2 ↓

Analogs

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Popular Name: 5-bromo-N-(3-fluorophenyl)pyrimidin-2-amine 5-bromo-N-(3-fluorophenyl)pyrimi…

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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) 3.42 7.69 -4.41 1 3 0 38 268.089 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.01 9.44 -11.16 1 6 0 67 340.305 6 ↓

Analogs

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Popular Name: N-ethyl-N-(4-isopropyl-2-methoxy-phenyl)-4,6-dimethyl-pyrimidin-2-amine N-ethyl-N-(4-isopropyl-2-methoxy…

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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) 4.67 11.99 -8.77 0 4 0 38 299.418 5 ↓
Mid Mid (pH 6-8) 4.67 12.29 -26.09 1 4 1 40 300.426 5 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropoxy-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(2-bromo-4-isopropoxy-phenyl)-…

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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) 4.70 12.07 -7.61 0 4 0 38 364.287 5 ↓
Mid Mid (pH 6-8) 4.70 12.37 -24.55 1 4 1 40 365.295 5 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(2-bromophenyl)-N,4,6-trimethy…

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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 5700 0.43 Binding ≤ 10μM
CRFR2-1-E Corticotropin Releasing Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 5700 0.43 Binding ≤ 10μM
CRFR2_RAT P47866 Corticotropin Releasing Factor Receptor 2, Rat 5700 0.43 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) 3.56 10.6 -7.97 0 3 0 29 292.18 2 ↓

Analogs

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Popular Name: N-(2-iodophenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(2-iodophenyl)-N,4,6-trimethyl…

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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 3655 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 3655 0.45 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) 3.83 11.14 -7.23 0 3 0 29 339.18 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-iodophenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(4-iodophenyl)-N,4,6-trimethyl…

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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 3301 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 3301 0.45 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) 3.88 10.8 -6.13 0 3 0 29 339.18 2 ↓

Analogs

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Popular Name: N-(2-bromo-4-methyl-phenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(2-bromo-4-methyl-phenyl)-N,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 1099 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 1099 0.46 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) 3.98 11.27 -7.69 0 3 0 29 306.207 2 ↓

Analogs

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Popular Name: N-(2-bromo-4-ethyl-phenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(2-bromo-4-ethyl-phenyl)-N,4,6…

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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 187 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 187 0.50 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 187 0.50 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) 4.45 12.04 -7.34 0 3 0 29 320.234 3 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N,4,6-trimethyl-pyrimidin-2-amine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 96 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 96 0.49 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 96 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) 5.04 12.52 -7.16 0 3 0 29 334.261 3 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 46 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 46 0.49 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 46 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) 5.42 13.14 -6.99 0 3 0 29 348.288 4 ↓

Analogs

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Popular Name: N-(2-bromo-4-methoxy-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(2-bromo-4-methoxy-phenyl)-N-e…

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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 35 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 35 0.52 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 35 0.52 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) 3.96 10.78 -7.34 0 4 0 38 336.233 4 ↓

Analogs

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Popular Name: N-ethyl-N-(4-isopropyl-2-methylsulfanyl-phenyl)-4,6-dimethyl-pyrimidin-2-amine N-ethyl-N-(4-isopropyl-2-methyls…

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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 36 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 36 0.47 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 36 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) 5.04 13.5 -7.99 0 3 0 29 315.486 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-N',N'-dimethyl-2-methylsulfanyl-benzene-1,4-diamine N-(4,6-dimethylpyrimidin-2-yl)-N…

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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 20 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 20 0.49 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 20 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) 3.63 11.99 -9.14 0 4 0 32 316.474 5 ↓

Analogs

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Popular Name: N-ethyl-N-(4-methoxy-2-methylsulfanyl-phenyl)-4,6-dimethyl-pyrimidin-2-amine N-ethyl-N-(4-methoxy-2-methylsul…

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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 60 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 60 0.48 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 60 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) 3.59 10.88 -8.96 0 4 0 38 303.431 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(4,6-dimethylpyrimidin-2-yl)-ethyl-amino]-3-methylsulfanyl-phenyl]ethanone 1-[4-[(4,6-dimethylpyrimidin-2-y…

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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 90 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 90 0.45 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 90 0.45 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) 3.43 12.06 -11.66 0 4 0 46 315.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4,6-dimethoxy-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(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 5 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 12 0.50 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 5 0.53 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 5 0.53 Binding ≤ 10μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 12 0.50 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) 3.95 9.94 -9.34 0 5 0 47 366.259 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-N',N',2-trimethyl-benzene-1,4-diamine N-(4,6-dimethylpyrimidin-2-yl)-N…

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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 54 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 54 0.48 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 54 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) 3.65 11.74 -7.88 0 4 0 32 284.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-N',N'-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine N-(4,6-dimethylpyrimidin-2-yl)-N…

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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 68 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 68 0.42 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 68 0.42 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) 4.10 11.37 -8.95 0 4 0 32 338.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-(4,6-dimethylpyrimidin-2-yl)-N-ethyl-6-methoxy-N',N'-dimethyl-benzene-1,4-diamine 2-bromo-N-(4,6-dimethylpyrimidin…

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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 5 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 5 0.51 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 5 0.51 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) 3.99 11.03 -10.03 0 5 0 41 379.302 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-6-methoxy-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(2-bromo-4-isopropyl-6-methoxy…

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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 26 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 26 0.46 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 26 0.46 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) 5.40 12.91 -8.66 0 4 0 38 378.314 5 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-6-methylsulfanyl-phenyl)-N-ethyl-4,6-dimethyl-pyrimidin-2-amine N-(2-bromo-4-isopropyl-6-methyls…

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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 51 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 51 0.44 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 51 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) 5.78 14.45 -7.86 0 3 0 29 394.382 5 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-4-(1-ethylpropyl)-6-methyl-pyrimidin-2-amine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 2 0.49 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 2 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) 7.16 15.58 -6.37 0 3 0 29 404.396 7 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-N'-(2-ethylbutyl)-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 44 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 44 0.38 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 44 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) 7.31 15.73 -6.29 1 4 0 41 433.438 9 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N,N'-diethyl-N'-(2-methoxyethyl)-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 22 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 22 0.40 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 22 0.40 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) 5.78 15.23 -6.84 0 5 0 41 435.41 9 ↓

Analogs

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Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-N'-(2-methoxyethyl)-6-methyl-N'-propyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 11 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 11 0.40 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 11 0.40 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) 6.29 16 -7.82 0 5 0 41 449.437 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-N',N'-bis(2-methoxyethyl)-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 25 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 25 0.37 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 25 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) 5.39 14.7 -9.28 0 6 0 51 465.436 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 30 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 22 0.43 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 22 0.43 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) 6.18 16.08 -7.07 0 4 0 32 405.384 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N'-butyl-N,N'-diethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 19 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 18 0.40 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 18 0.40 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) 7.24 17.61 -6.86 0 4 0 32 433.438 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-phenyl)-N-ethyl-6-methyl-N',N'-dipropyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-phenyl)-N…

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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 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 9 0.42 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 9 0.42 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) 7.18 17.58 -6.61 0 4 0 32 433.438 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-iodo-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-iodo-phenyl)-N,N',N…

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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 9 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 9 0.49 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 9 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) 5.75 15.25 -5.9 0 4 0 32 489.199 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-iodo-phenyl)-N'-butyl-N,N'-diethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-iodo-phenyl)-N'-but…

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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 14 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 14 0.44 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 14 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) 6.81 16.78 -5.7 0 4 0 32 517.253 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-bromo-4-[(4-diethylamino-6-methyl-pyrimidin-2-yl)-ethyl-amino]phenyl]ethanone 1-[3-bromo-4-[(4-diethylamino-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 5 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 5 0.46 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 5 0.46 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) 4.56 14.56 -9.2 0 5 0 49 405.34 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-bromo-4-[[4-(butyl-ethyl-amino)-6-methyl-pyrimidin-2-yl]-ethyl-amino]phenyl]ethanone 1-[3-bromo-4-[[4-(butyl-ethyl-am…

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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 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 8 0.42 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 8 0.42 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) 5.62 16.09 -9.04 0 5 0 49 433.394 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4,6-dimethoxy-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-chloro-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 10 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 10 0.43 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 10 0.43 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) 4.57 12.75 -9.67 0 6 0 51 378.904 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-dimethylamino-2-(trifluoromethyl)phenyl]-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-[4-dimethylamino-2-(trifluorom…

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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 11 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 11 0.40 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 11 0.40 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) 4.85 14.3 -9.06 0 5 0 35 395.473 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dichloro-4-methoxy-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2,6-dichloro-4-methoxy-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 15 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 15 0.44 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 15 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) 5.20 14.09 -7.6 0 5 0 41 383.323 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methylsulfanyl-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-methylsulfanyl-phen…

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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 24 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 0.44 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 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) 5.10 15.17 -6.98 0 4 0 32 409.397 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methylsulfonyl-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-methylsulfonyl-phen…

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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 24 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 0.41 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 0.41 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) 3.53 11.7 -14.21 0 6 0 66 441.395 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2,6-dichloro-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(4-bromo-2,6-dichloro-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 24 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 0.44 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 24 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) 5.95 15.4 -5.73 0 4 0 32 432.193 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-isopropyl-6-methylsulfanyl-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-isopropyl-6-methyls…

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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 26 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 26 0.39 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 26 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) 6.54 17.37 -8.26 0 4 0 32 451.478 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-dimethylamino-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2-bromo-4-dimethylamino-pheny…

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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 27 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 27 0.42 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 27 0.42 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) 4.76 14.55 -8.12 0 5 0 35 406.372 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dibromo-6-methoxy-phenyl)-N,N',N'-triethyl-6-methyl-pyrimidine-2,4-diamine N-(2,4-dibromo-6-methoxy-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 31 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 31 0.42 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 31 0.42 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) 5.46 14.18 -7.7 0 5 0 41 472.225 7 ↓

Parameters Provided:

ring.id = 9245
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 = 9245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9245&filter.purchasability=annotated

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