UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4S)-3-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 42 0.30 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.1 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.35 10.26 -43.2 3 4 1 55 495.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4S)-3-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 42 0.30 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.1 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.35 10.22 -42.28 3 4 1 55 495.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4R)-3-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 42 0.30 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.1 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.35 10.09 -42.98 3 4 1 55 495.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4R)-3-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 42 0.30 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1.2 0.37 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.1 0.41 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.35 10.25 -43.6 3 4 1 55 495.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4S)-3-ethyltetrahydropyran-4-yl]amino]-1- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.33 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.3 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.86 11.1 -42.24 3 4 1 55 509.555 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4S)-3-ethyltetrahydropyran-4-yl]amino]-1- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.33 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.3 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.86 10.88 -43.04 3 4 1 55 509.555 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4R)-3-ethyltetrahydropyran-4-yl]amino]-1- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.33 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.3 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.86 10.75 -43.66 3 4 1 55 509.555 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4R)-3-ethyltetrahydropyran-4-yl]amino]-1- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.33 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 141 0.27 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.3 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.86 10.91 -42.22 3 4 1 55 509.555 9 ↓

Analogs

40951299
40951299

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4R)-3-fluorotetrahydropyran-4-yl]amino]-1 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.8 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.53 -47.07 3 4 1 55 499.491 8 ↓
Hi High (pH 8-9.5) 4.89 8.43 -9.3 2 4 0 50 498.483 8 ↓

Analogs

40951299
40951299

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4S)-3-fluorotetrahydropyran-4-yl]amino]-1 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.8 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.56 -42.5 3 4 1 55 499.491 8 ↓
Hi High (pH 8-9.5) 4.89 8.57 -7.63 2 4 0 50 498.483 8 ↓

Analogs

40951299
40951299

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4R)-3-fluorotetrahydropyran-4-yl]amino]-1 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.8 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.46 -44.68 3 4 1 55 499.491 8 ↓
Hi High (pH 8-9.5) 4.89 8.42 -8.41 2 4 0 50 498.483 8 ↓

Analogs

40951299
40951299

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4S)-3-fluorotetrahydropyran-4-yl]amino]-1 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.34 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 14.3 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 0.8 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 9.55 -46.76 3 4 1 55 499.491 8 ↓
Hi High (pH 8-9.5) 4.89 8.58 -9.23 2 4 0 50 498.483 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4R)-3-(trifluoromethyl)tetrah (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.90 10.69 -41.96 3 4 1 55 549.498 9 ↓
Hi High (pH 8-9.5) 5.90 9.93 -8.68 2 4 0 50 548.49 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4S)-3-(trifluoromethyl)tetrah (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.90 10.66 -43.48 3 4 1 55 549.498 9 ↓
Hi High (pH 8-9.5) 5.90 10.12 -9.58 2 4 0 50 548.49 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4R)-3-(trifluoromethyl)tetrah (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.90 10.53 -42.69 3 4 1 55 549.498 9 ↓
Hi High (pH 8-9.5) 5.90 9.53 -8.87 2 4 0 50 548.49 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4S)-3-(trifluoromethyl)tetrah (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 6 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.5 0.31 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 1 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.90 10.91 -42.39 3 4 1 55 549.498 9 ↓
Hi High (pH 8-9.5) 5.90 10.51 -9.48 2 4 0 50 548.49 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4S)-3-propyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 8 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.42 11.87 -42.62 3 4 1 55 523.582 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4S)-3-propyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 8 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.42 11.64 -43.41 3 4 1 55 523.582 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S,4R)-3-propyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 8 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.42 11.5 -44.1 3 4 1 55 523.582 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R,4R)-3-propyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 8 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.8 0.32 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 5.1 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.42 11.67 -42.58 3 4 1 55 523.582 10 ↓

Analogs

3949930
3949930

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(2R,4R)-2-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 28 0.31 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 28 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 28 0.31 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) 5.24 10.36 -44.8 3 4 1 55 495.528 8 ↓

Analogs

3949930
3949930

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(2S,4R)-2-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 28 0.31 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 28 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 28 0.31 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) 5.24 10.1 -44.63 3 4 1 55 495.528 8 ↓

Analogs

3949930
3949930

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(2R,4S)-2-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 28 0.31 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 28 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 28 0.31 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) 5.24 10.06 -43.99 3 4 1 55 495.528 8 ↓

Analogs

3949930
3949930

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(2S,4S)-2-methyltetrahydropyran-4 (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 28 0.31 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 28 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 28 0.31 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) 5.24 10.32 -44.12 3 4 1 55 495.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,5S)-3,5-dimethyltetrahydropyran-4-yl]amin (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 0.33 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 7 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7 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) 5.83 10.86 -42.16 3 4 1 55 509.555 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,5R)-3,5-dimethyltetrahydropyran-4-yl]amin (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 0.33 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 7 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7 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) 5.83 10.87 -41.51 3 4 1 55 509.555 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,5S)-3,5-dimethyltetrahydropyran-4-yl]amin (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 0.33 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 7 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7 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) 5.83 10.62 -40.78 3 4 1 55 509.555 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(4R)-3,3-dimethyltetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 230 0.27 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 230 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 230 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.77 10.67 -42.65 3 4 1 55 509.555 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(4S)-3,3-dimethyltetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 230 0.27 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 230 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 230 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.77 10.75 -42.78 3 4 1 55 509.555 8 ↓

Analogs

40954571
40954571

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4R)-3-hydroxytetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 51 0.30 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 51 0.30 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 51 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) 3.96 6.65 -43.75 4 5 1 75 497.5 8 ↓
Hi High (pH 8-9.5) 3.96 5.48 -9.49 3 5 0 71 496.492 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4S)-3-hydroxytetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 51 0.30 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 51 0.30 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 51 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) 3.96 6.23 -40.76 4 5 1 75 497.5 8 ↓
Hi High (pH 8-9.5) 3.96 5.16 -8.76 3 5 0 71 496.492 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4R)-3-hydroxytetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 51 0.30 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 51 0.30 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 51 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) 3.96 6.54 -42.22 4 5 1 75 497.5 8 ↓
Hi High (pH 8-9.5) 3.96 5.1 -9.78 3 5 0 71 496.492 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4S)-3-hydroxytetrahydropyran-4-yl]amino]- (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 51 0.30 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 51 0.30 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 51 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) 3.96 6.64 -43.93 4 5 1 75 497.5 8 ↓
Hi High (pH 8-9.5) 3.96 5.64 -9.37 3 5 0 71 496.492 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4R)-3-hydroxy-3-(trifluoromethyl)tetrahyd (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 765 0.23 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 765 0.23 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 765 0.23 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) 4.96 7.8 -41.52 4 5 1 75 565.497 9 ↓
Hi High (pH 8-9.5) 4.96 8.35 -38.78 3 5 0 78 564.489 9 ↓
Mid Mid (pH 6-8) 4.96 7.05 -9.26 3 5 0 71 564.489 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3S,4S)-3-hydroxy-3-(trifluoromethyl)tetrahyd (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 765 0.23 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 765 0.23 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 765 0.23 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) 4.96 7.88 -40.9 4 5 1 75 565.497 9 ↓
Hi High (pH 8-9.5) 4.96 8.47 -32.88 3 5 0 78 564.489 9 ↓
Mid Mid (pH 6-8) 4.96 7.33 -10.82 3 5 0 71 564.489 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4R)-3-hydroxy-3-(trifluoromethyl)tetrahyd (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 765 0.23 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 765 0.23 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 765 0.23 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) 4.96 7.75 -40.76 4 5 1 75 565.497 9 ↓
Hi High (pH 8-9.5) 4.96 8.35 -33.46 3 5 0 78 564.489 9 ↓
Mid Mid (pH 6-8) 4.96 6.96 -10.52 3 5 0 71 564.489 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(3R,4S)-3-hydroxy-3-(trifluoromethyl)tetrahyd (1R,3S)-N-[[3,5-bis(trifluoromet…

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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 765 0.23 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 765 0.23 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 765 0.23 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) 4.96 8.01 -42.3 4 5 1 75 565.497 9 ↓
Hi High (pH 8-9.5) 4.96 8.57 -40.29 3 5 0 78 564.489 9 ↓
Mid Mid (pH 6-8) 4.96 7.62 -10.14 3 5 0 71 564.489 9 ↓

Parameters Provided:

ring.id = 168834
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 = 168834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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