UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 68 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 68 0.30 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 68 0.30 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) 2.91 9.71 -16.8 3 8 0 101 443.507 6 ↓
Lo Low (pH 4.5-6) 2.91 10.12 -47.86 4 8 1 102 444.515 6 ↓

Analogs

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Popular Name: N-(2-aminophenyl)-6-[(1S,4S)-5-(3-phenylpropanoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-car N-(2-aminophenyl)-6-[(1S,4S)-5-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 167 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 167 0.29 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 167 0.29 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) 3.11 10.52 -16.91 3 7 0 92 441.535 6 ↓
Lo Low (pH 4.5-6) 3.11 10.93 -48.03 4 7 1 93 442.543 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine- 7-[(1S,4S)-2,5-diazabicyclo[2.2.…

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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) -0.49 8.76 -96.43 3 8 0 115 396.378 3 ↓
Hi High (pH 8-9.5) -0.49 7.49 -62.2 2 8 -1 111 395.37 3 ↓
Mid Mid (pH 6-8) -0.49 6.74 -57.73 4 8 1 112 397.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 30 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 30.1 0.35 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30.1 0.35 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) 2.97 10.5 -54.43 2 8 1 84 430.916 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 30 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 30.1 0.35 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30.1 0.35 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) 2.97 10.61 -53.19 2 8 1 84 430.916 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 4.89 0.38 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 4.89 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) 3.21 9.86 -12.62 0 8 0 71 443.935 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N~1~,N~1~-diethyl-N~4~-[(5-nitro-2-furyl)methylene]-1,4-benzenediamine N~1~,N~1~-diethyl-N~4~-[(5-nitro…

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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) 2.69 5.79 -43.81 3 5 1 62 357.503 5 ↓
Hi High (pH 8-9.5) 2.69 4.52 -9.2 2 5 0 57 356.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4R)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.93 -51.04 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.95 -12.62 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4S)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.82 -48.48 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.78 -10.79 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4R)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.94 -49.8 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.94 -10.73 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4S)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.91 -50.67 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.81 -12.39 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4R)-3-fluorot [(1S,4S)-2-(cyclopentanecarbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.35 -51.23 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.38 -12.51 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4S)-3-fluorot [(1S,4S)-2-(cyclopentanecarbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.25 -48.67 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.21 -10.59 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4R)-3-fluorot [(1S,4S)-2-(cyclopentanecarbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.36 -49.83 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.36 -10.57 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4S)-3-fluorot [(1S,4S)-2-(cyclopentanecarbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.34 -50.88 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.23 -12.22 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 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) 2.83 8.8 -50.42 2 7 1 76 494.55 7 ↓
Hi High (pH 8-9.5) 2.83 7.82 -12.18 1 7 0 71 493.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 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) 2.83 8.67 -47.86 2 7 1 76 494.55 7 ↓
Hi High (pH 8-9.5) 2.83 7.65 -10.33 1 7 0 71 493.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 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) 2.83 8.81 -50.16 2 7 1 76 494.55 7 ↓
Hi High (pH 8-9.5) 2.83 7.8 -10.89 1 7 0 71 493.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.2 0.35 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) 2.83 8.76 -49.94 2 7 1 76 494.55 7 ↓
Hi High (pH 8-9.5) 2.83 7.68 -12.6 1 7 0 71 493.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-3-[[(3R,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isoprop (3R)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 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) 2.95 9.46 -51.95 2 6 1 66 492.578 7 ↓
Hi High (pH 8-9.5) 2.95 8.48 -11.7 1 6 0 62 491.57 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-3-[[(3R,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isoprop (3R)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 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) 2.95 9.33 -49.43 2 6 1 66 492.578 7 ↓
Hi High (pH 8-9.5) 2.95 8.31 -9.84 1 6 0 62 491.57 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-3-[[(3S,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isoprop (3R)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 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) 2.95 9.47 -51.06 2 6 1 66 492.578 7 ↓
Hi High (pH 8-9.5) 2.95 8.47 -10.09 1 6 0 62 491.57 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-3-[[(3S,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isoprop (3R)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12.8 0.32 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) 2.95 9.42 -51.59 2 6 1 66 492.578 7 ↓
Hi High (pH 8-9.5) 2.95 8.34 -11.69 1 6 0 62 491.57 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-trifluoro-1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cy 4,4,4-trifluoro-1-[(1S,4S)-5-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 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) 2.48 8.8 -51.3 2 6 1 66 478.551 7 ↓
Hi High (pH 8-9.5) 2.48 7.83 -12.64 1 6 0 62 477.543 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-trifluoro-1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cy 4,4,4-trifluoro-1-[(1S,4S)-5-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 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) 2.48 8.7 -48.65 2 6 1 66 478.551 7 ↓
Hi High (pH 8-9.5) 2.48 7.66 -10.83 1 6 0 62 477.543 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-trifluoro-1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cy 4,4,4-trifluoro-1-[(1S,4S)-5-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 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) 2.48 8.81 -50.45 2 6 1 66 478.551 7 ↓
Hi High (pH 8-9.5) 2.48 7.81 -11.06 1 6 0 62 477.543 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-trifluoro-1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cy 4,4,4-trifluoro-1-[(1S,4S)-5-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17.3 0.33 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) 2.48 8.79 -50.87 2 6 1 66 478.551 7 ↓
Hi High (pH 8-9.5) 2.48 7.68 -12.74 1 6 0 62 477.543 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,4-trifluoro-1-[(1S,4S)-5-[(1S,3R)-1-isopropyl-3-(tetrahydropyran-4-ylamino)cyclopentanecarbonyl] 4,4,4-trifluoro-1-[(1S,4S)-5-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.6 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.6 0.34 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) 2.46 8.71 -50.36 2 6 1 66 460.561 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S)-5-[(1S,3R)-1-isopropyl-3-[[(3S,4S)-3-methoxytetrahydropyran-4-yl]amino]cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-1-isopropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 17 0.33 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) 2.67 8.97 -47.56 2 7 1 76 464.671 7 ↓
Hi High (pH 8-9.5) 2.67 7.76 -10.36 1 7 0 71 463.663 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S)-5-[(1S,3R)-1-isopropyl-3-[[(3S,4S)-3-methoxytetrahydropyran-4-yl]amino]cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-1-isopropy…

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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) 2.40 7.73 -48.19 2 7 1 76 450.644 6 ↓
Hi High (pH 8-9.5) 2.40 6.55 -11.56 1 7 0 71 449.636 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-1-isopropyl-3-(tetrahydropyran-4-ylamino)cyclopentanecarb (3R)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13 0.33 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) 2.94 9.37 -51.18 2 6 1 66 474.588 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4,4,4-trifluoro-1-[(1S,4S)-2-[(1S,3R)-1-isopropyl-3-(tetrahydropyran-4-ylamino)cyclopentanecarb (3S)-4,4,4-trifluoro-1-[(1S,4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13 0.33 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) 2.94 9.37 -50.33 2 6 1 66 474.588 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-1-isopropyl-3-[[(3S,4S [(1S,4S)-2-(cyclobutanecarbonyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.7 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.7 0.35 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) 1.74 8.36 -48.96 2 7 1 76 448.628 6 ↓
Hi High (pH 8-9.5) 1.74 7.15 -11.47 1 7 0 71 447.62 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-1-isopropyl-3-[[(3S,4 [(1S,4S)-2-(cyclopentanecarbonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.1 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.1 0.34 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) 2.48 8.79 -49.08 2 7 1 76 462.655 6 ↓
Hi High (pH 8-9.5) 2.48 7.58 -11.19 1 7 0 71 461.647 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-benzoyl-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-1-isopropyl-3-[[(3S,4S)-3-methoxytet [(1S,4S)-2-benzoyl-2,5-diazabicy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12 0.33 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) 1.94 8.92 -48.38 2 7 1 76 470.634 6 ↓
Hi High (pH 8-9.5) 1.94 7.71 -13.04 1 7 0 71 469.626 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 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) 2.72 8.64 -48.29 2 7 1 76 454.607 6 ↓
Hi High (pH 8-9.5) 2.72 7.67 -12.64 1 7 0 71 453.599 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 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) 2.72 8.54 -45.51 2 7 1 76 454.607 6 ↓
Hi High (pH 8-9.5) 2.72 7.5 -10.74 1 7 0 71 453.599 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 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) 2.72 8.65 -47.82 2 7 1 76 454.607 6 ↓
Hi High (pH 8-9.5) 2.72 7.65 -11.06 1 7 0 71 453.599 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.2 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) 2.72 8.63 -47.88 2 7 1 76 454.607 6 ↓
Hi High (pH 8-9.5) 2.72 7.52 -12.85 1 7 0 71 453.599 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 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) 2.98 9.53 -49.63 2 6 1 66 452.635 6 ↓
Hi High (pH 8-9.5) 2.98 8.55 -11.36 1 6 0 62 451.627 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-3-[[(3R,4S…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 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) 2.98 9.43 -47.15 2 6 1 66 452.635 6 ↓
Hi High (pH 8-9.5) 2.98 8.38 -9.66 1 6 0 62 451.627 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4R)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 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) 2.98 9.54 -48.65 2 6 1 66 452.635 6 ↓
Hi High (pH 8-9.5) 2.98 8.54 -9.58 1 6 0 62 451.627 6 ↓

Analogs

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Popular Name: 1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4S)-3-fluorotetrahydropyran-4-yl]amino]-1-isopropyl-cyclopentanecarbon 1-[(1S,4S)-5-[(1S,3R)-3-[[(3S,4S…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 39.5 0.32 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) 2.98 9.52 -49.36 2 6 1 66 452.635 6 ↓
Hi High (pH 8-9.5) 2.98 8.41 -11.25 1 6 0 62 451.627 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2,2,2-trifluoro-1-methyl-ethyl] [(1S)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.5 0.36 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.5 0.36 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) 2.81 8.7 -49.7 2 7 1 76 476.56 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2,2,2-trifluoro-1-methyl-ethyl] [(1R)-2,2,2-trifluoro-1-methyl-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.5 0.36 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3.5 0.36 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) 2.81 8.69 -46.85 2 7 1 76 476.56 7 ↓

Analogs

34614680
34614680

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-5-(4-ethylphenyl)sulfonyl-2-methyl-2,5-diazabicyclo[2.2.1]heptane (1S,4S)-5-(4-ethylphenyl)sulfony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 3.09 0.63 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3.3 0.62 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 3.09 0.63 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3.3 0.62 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) 2.16 5.75 -44.9 1 4 1 42 281.401 3 ↓
Mid Mid (pH 6-8) 2.16 3.29 -8.26 0 4 0 41 280.393 3 ↓

Analogs

28708944
28708944

Draw Identity 99% 90% 80% 70%

Popular Name: 1-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-5-yl]phthalazine 1-chloro-4-[(1S,4S)-2,5-diazabic…

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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) 2.52 5.73 -55.27 2 4 1 46 261.736 1 ↓
Hi High (pH 8-9.5) 2.52 4.47 -11.42 1 4 0 41 260.728 1 ↓
Lo Low (pH 4.5-6) 2.52 6.51 -91.56 3 4 2 47 262.744 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4R)-2-(4-chlorophthalazin-1-yl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-3-methyl-6-pyrimidin-4-yl 2-[(1R,4R)-2-(4-chlorophthalazin…

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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) 2.21 11.61 -22.51 0 9 0 93 446.902 3 ↓
Mid Mid (pH 6-8) 2.21 11.75 -40.04 1 9 1 94 447.91 3 ↓
Mid Mid (pH 6-8) 2.21 12.4 -43.39 1 9 1 94 447.91 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-6-pyrimidin-4-yl-2-[(1R,4R)-2-[4-(trifluoromethyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptan-5- 3-methyl-6-pyrimidin-4-yl-2-[(1R…

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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) 1.25 11.38 -20.84 0 8 0 84 456.428 4 ↓
Lo Low (pH 4.5-6) 1.25 12.09 -45 1 8 1 85 457.436 4 ↓
Lo Low (pH 4.5-6) 1.25 11.34 -59.66 1 8 1 85 457.436 4 ↓

Parameters Provided:

ring.id = 93579
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 = 93579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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