ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-3-E	Squalene Synthetase (cluster #3 Of 4), Eukaryotic	Eukaryotes	2300	0.39	Binding ≤ 10μM
FNTA-2-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
FNTB-2-E	Protein Farnesyltransferase Beta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	4.93	-45.96	2	4	-1	81	301.343	8	↓ MOL2 SDF SMILES Flexibase

24789264

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-3-E	Squalene Synthetase (cluster #3 Of 4), Eukaryotic	Eukaryotes	2300	0.39	Binding ≤ 10μM
FNTA-2-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
FNTB-2-E	Protein Farnesyltransferase Beta Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	4.94	-47.26	2	4	-1	81	301.343	8	↓ MOL2 SDF SMILES Flexibase

3630928

Analogs

3630929
32110192
32110193
32119111
32119113

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	-1.89	-42.37	3	3	1	46	286.395	7	↓ MOL2 SDF SMILES Flexibase

3630929

Analogs

32110192
32110193
32119111
32119113
36631477

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	-1.94	-42.49	3	3	1	46	286.395	7	↓ MOL2 SDF SMILES Flexibase

Analogs

86599

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Popular Name: Alprenolol Alprenolol

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And 14 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
ADRB3-2-E	Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	4200	0.42	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	1995	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	5.16	-40.25	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.88	-5.22	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

86599

Analogs

3647816
3647817
23

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Popular Name: Alprenolol Alprenolol

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And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
ADRB3-2-E	Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	4200	0.42	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	1995	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	5.19	-40.14	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.01	-5.14	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

20477217

Analogs

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And 9 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-3-E	Squalene Synthetase (cluster #3 Of 4), Eukaryotic	Eukaryotes	140	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	10.16	-38.13	2	2	1	16	293.434	4	↓ MOL2 SDF SMILES Flexibase

20477219

Analogs

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And 9 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-3-E	Squalene Synthetase (cluster #3 Of 4), Eukaryotic	Eukaryotes	140	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	10.24	-35.54	2	2	1	16	293.434	4	↓ MOL2 SDF SMILES Flexibase

27730947

Analogs

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Popular Name: DNC009027 DNC009027

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Vendors

Toronto Research Chemicals
- B595900

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	169	0.38	Binding ≤ 10μM
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	1900	0.32	Binding ≤ 10μM
CRTM-1-B	Dehydrosqualene Synthase (cluster #1 Of 1), Bacterial	Bacteria	1400	0.33	Binding ≤ 10μM
CRTM-1-B	Dehydrosqualene Synthase (cluster #1 Of 1), Bacterial	Bacteria	7900	0.29	Binding ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	50	0.41	Functional ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	110	0.39	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.44	4.21	-123.14	1	7	-2	127	384.346	8	↓ MOL2 SDF SMILES Flexibase

12494625

Analogs

12494630
12495043
12495048
16343477
24973143

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-3-E	Squalene Synthetase (cluster #3 Of 4), Eukaryotic	Eukaryotes	2600	0.33	Binding ≤ 10μM
FNTA-2-F	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #2 Of 2), Fungal	Fungi	75	0.42	Binding ≤ 10μM
FNTB-2-F	Protein Farnesyltransferase Beta Subunit (cluster #2 Of 2), Fungal	Fungi	75	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.67	-242.08	0	7	-3	122	379.306	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.53	-122.03	1	7	-2	119	380.314	11	↓ MOL2 SDF SMILES Flexibase

6920374

Analogs

14242978
14242979
14242980

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Popular Name: Agaricin Agaricin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.12	15.31	-225.67	1	7	-3	141	413.531	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13.33	-127.79	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13	-128.44	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase

14242978

Analogs

14242979
14242980
6920374

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Popular Name: Agaricin Agaricin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.12	15.66	-208.52	1	7	-3	141	413.531	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13.68	-109.24	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13.16	-124.37	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase

14242979

Analogs

14242980
14242978
6920374

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Popular Name: Agaricin Agaricin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.12	15.55	-208.59	1	7	-3	141	413.531	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	11.13	-53.92	3	7	-1	135	415.547	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13.57	-108.9	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase

14242980

Analogs

14242978
14242979

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Popular Name: Agaricin Agaricin

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.12	14.8	-228.05	1	7	-3	141	413.531	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	11.29	-57.33	3	7	-1	135	415.547	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	13.27	-125.06	2	7	-2	138	414.539	20	↓ MOL2 SDF SMILES Flexibase

2380305

Analogs

7538283
34825504
34832387
34832389
34832391

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-4-E	Squalene Synthetase (cluster #4 Of 4), Eukaryotic	Eukaryotes	55	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	0.38	-46.28	2	2	1	25	304.413	7	↓ MOL2 SDF SMILES Flexibase

20444137

Analogs

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And 33 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT-2-E	Squalene Synthetase (cluster #2 Of 4), Eukaryotic	Eukaryotes	640	0.46	Binding ≤ 10μM
FPPS-1-E	Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.47	Binding ≤ 10μM
Z50725-4-O	Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other	Other	960	0.44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.56	-0.37	-173.95	3	8	-2	148	317.215	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	0.81	-304.39	2	8	-3	151	316.207	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.56	-1.47	-87.19	4	8	-1	145	318.223	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = FDFT_RAT
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 'FDFT\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "FDFT_RAT"        

    });
</script>