UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxy-cyclohexyl]-4-ethoxy-pyrrolidin-3-yl]amino]-2-o N-[2-[[(3S,4S)-1-[4-(1,3-benzodi…

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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 10 0.27 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 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) 3.68 7.12 -57.42 4 9 1 111 578.608 9 ↓
Mid Mid (pH 6-8) 3.68 4.7 -16.3 3 9 0 109 577.6 9 ↓

Analogs

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Popular Name: 1-[(3-chlorophenyl)methyl]indole-2-carboxylic 1-[(3-chlorophenyl)methyl]indole…

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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 1130 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) 4.29 10.08 -46.26 0 3 -1 45 284.722 3 ↓

Analogs

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Popular Name: 1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic 1-[(3,4-dichlorophenyl)methyl]in…

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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 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.92 10.55 -49.5 0 3 -1 45 319.167 3 ↓

Analogs

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Popular Name: MFCD06800402 MFCD06800402

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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 1360 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) 4.31 1.36 -48 0 3 -1 45 284.722 3 ↓

Analogs

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Popular Name: Plerixafor Plerixafor

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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 0 0.00 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.32 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 695 0.24 Functional ≤ 10μM
Z100081-4-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #4 Of 4), Other Other 4 0.33 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4 0.33 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 6 0.32 Functional ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 127 0.27 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 65 0.28 Functional ≤ 10μM
Z80865-1-O GHOST CXCR4 Cell Line (cluster #1 Of 1), Other Other 1 0.35 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) -1.04 2.29 -156.31 9 8 3 89 505.82 4 ↓
Hi High (pH 8-9.5) 2.94 7.04 -11.84 1 10 0 126 459.499 7 ↓

Analogs

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Popular Name: CCR3 Antagonist CCR3 Antagonist

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1415 0.24 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 718 0.25 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2350 0.23 Binding ≤ 10μM
CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.33 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.27 ADME/T ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 321 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) 5.40 14.84 -55.42 3 6 1 76 487.665 7 ↓

Analogs

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Popular Name: N-[2-[[(3R)-1-[(4-CHLOROPHENYL)METHYL]-3-PYRROLIDINYL]AMINO]-2-OXOETHYL]-3-(TRIFLUOROMETHYL)BENZAMIDE HYDROCHLORIDE N-[2-[[(3R)-1-[(4-CHLOROPHENYL)M…

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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 370 0.30 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.26 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.30 Functional ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.28 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 360 0.30 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) 3.84 9.02 -59.28 3 5 1 63 440.873 7 ↓

Analogs

9239703
9239703
21796508
21796508

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Popular Name: 1-benzyl-1H-indole-2-carboxylic acid 1-benzyl-1H-indole-2-carboxylic …

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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 1700 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) 3.63 1.51 -51.17 0 3 -1 45 250.277 3 ↓

Analogs

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Popular Name: E-921 E-921

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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 0.29 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.29 Functional ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 77 0.27 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 1 0.34 Functional ≤ 10μM
Z80107-2-O COS-7 (Kidney Cells) (cluster #2 Of 2), Other Other 1 0.34 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 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) 2.62 2.55 -42.69 1 4 1 38 495.687 6 ↓

Analogs

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Popular Name: 6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one 6-Methyl-1'-(2-(5-methyl-2-pheny…

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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 89 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) 4.82 9.6 -53.22 2 6 1 69 418.517 4 ↓
Hi High (pH 8-9.5) 4.82 7.36 -16.2 1 6 0 68 417.509 4 ↓

Analogs

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Popular Name: 6-[2-dimethylaminoethyl(methyl)amino]-N-[(3-isopropoxyphenyl)carbamoyl]-1,3-dimethyl-pyrazolo[3,4-b] 6-[2-dimethylaminoethyl(methyl)a…

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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 80 0.29 Functional ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.26 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) 2.73 10.64 -52.24 3 10 1 106 468.582 8 ↓
Hi High (pH 8-9.5) 2.73 8.1 -27.52 2 10 0 105 467.574 8 ↓

Parameters Provided:

annotation.name = CCR2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CCR2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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