UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: JTP-25203 JTP-25203

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 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) 5.87 11.17 -42.04 1 2 -1 29 318.506 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Anacetrapib Anacetrapib

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.25 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) 8.60 16.89 -10.62 0 4 0 39 637.514 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide N-[4-(5,7-dichloro-1,3-benzoxazo…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 88 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) 6.17 9.5 -14.83 1 5 0 64 427.287 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5,7-dimethylbenzooxazol-2-yl)phenyl]-2-(3-methylphenoxy)-acetamide N-[4-(5,7-dimethylbenzooxazol-2-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 690 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) 5.73 -0.37 -18.12 1 5 0 64 386.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide N-[4-(5-chloro-1,3-benzoxazol-2-…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 470 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) 5.56 -1.1 -15.59 1 5 0 64 392.842 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5,7-dimethylbenzooxazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)-acetamide N-[4-(5,7-dimethylbenzooxazol-2-…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.25 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.13 0.01 -18.7 1 5 0 64 400.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dalcetrapib Dalcetrapib

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 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) 7.07 2.13 -8.11 1 3 0 46 389.605 9 ↓

Analogs

14285467
14285467
43706449
43706449

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-Dimethylsphingosine N,N-Dimethylsphingosine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
SPHK1-2-E Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 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) 6.30 -0.39 -33.45 3 3 1 44 328.561 16 ↓

Analogs

8437621
8437621
14285467
14285467

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-; C20H41NO2; LS-172527; N,N-DMS; N,N-dimethylsphingosine 4-Octadecene-1,3-diol, 2-(dimeth…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2300 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) 6.30 10.79 -30.67 3 3 1 45 328.561 16 ↓
Hi High (pH 8-9.5) 6.30 8.34 -4.05 2 3 0 44 327.553 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide N-[4-(5,7-dimethyl-1,3-benzoxazo…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 240 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) 5.76 -0.37 -17.94 1 5 0 64 386.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide N-[4-(5,7-dimethyl-1,3-benzoxazo…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.24 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) 5.71 9.81 -18.76 1 5 0 64 386.451 5 ↓

Analogs

42889448
42889448

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]- (2S)-1,1,1-trifluoro-3-[(2R)-2-[…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.25 Binding ≤ 10μM
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.25 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) 8.29 11.93 -7.81 1 4 0 42 597.449 10 ↓

Analogs

42877490
42877490

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1,1,1-trifluoro-3-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]- (2S)-1,1,1-trifluoro-3-[(2S)-2-[…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.25 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) 8.29 12.34 -8.66 1 4 0 42 597.449 10 ↓

Analogs

34041506
34041506

Draw Identity 99% 90% 80% 70%

Popular Name: Torcetrapib Torcetrapib

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3 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) 7.26 9.64 -15.29 0 6 0 59 600.478 10 ↓

Analogs

1208717
1208717

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5-chlorobenzooxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)-acetamide N-[4-(5-chlorobenzooxazol-2-yl)p…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 4570 0.26 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) 5.22 7.56 -18.13 1 6 0 74 408.841 6 ↓

Analogs

4699664
4699664

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-phenoxy-acetamide N-[4-(5-chloro-1,3-benzoxazol-2-…

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 4230 0.28 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) 5.16 -1.49 -15.82 1 5 0 64 378.815 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5-chlorobenzooxazol-2-yl)phenyl]-2-(2-chlorophenoxy)-acetamide N-[4-(5-chlorobenzooxazol-2-yl)p…

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 2150 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.79 -1.59 -18.12 1 5 0 64 413.26 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide N-[4-(5-chloro-1,3-benzoxazol-2-…

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 6810 0.26 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) 5.84 -1.64 -15.81 1 5 0 64 413.26 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K77185471-001-01-0 BRD-K77185471-001-01-0

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 4396 0.25 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) 5.07 9.43 -27.46 1 8 0 110 423.812 6 ↓

Parameters Provided:

annotation.name = CETP_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 'CETP\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CETP_HUMAN&filter.purchasability=purchasable

Embed Link to Results