ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36107930

Analogs

26257210
26264583

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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	6	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	30	0.28	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	30	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.30	7.5	-244.62	3	13	-3	226	535.478	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.30	5.59	-137.8	4	13	-2	223	536.486	12	↓ MOL2 SDF SMILES Flexibase

36107931

Analogs

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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	57	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	57	0.28	Binding ≤ 1μM
FDFT_HUMAN	P37268	Squalene Synthetase, Human	430	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	57	0.28	Binding ≤ 10μM
FDFT_HUMAN	P37268	Squalene Synthetase, Human	430	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	11.54	-233.05	1	11	-3	185	503.48	12	↓ MOL2 SDF SMILES Flexibase

36107932

Analogs

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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	57	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	57	0.28	Binding ≤ 1μM
FDFT_HUMAN	P37268	Squalene Synthetase, Human	430	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	57	0.28	Binding ≤ 10μM
FDFT_HUMAN	P37268	Squalene Synthetase, Human	430	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	13.36	-243.15	1	11	-3	185	503.48	12	↓ MOL2 SDF SMILES Flexibase

36113495

Analogs

43366097
43366099

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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	2	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	2	0.29	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	12.68	-259.61	2	13	-3	215	591.586	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	10.55	-130.74	3	13	-2	212	592.594	16	↓ MOL2 SDF SMILES Flexibase

36113497

Analogs

43366097
43366099

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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	2	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	2	0.29	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	11.71	-257.79	2	13	-3	215	591.586	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	10.36	-129.41	3	13	-2	212	592.594	16	↓ MOL2 SDF SMILES Flexibase

36113499

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	12.55	-253.58	2	15	-3	241	607.541	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	10.42	-127.28	3	15	-2	238	608.549	16	↓ MOL2 SDF SMILES Flexibase

36113501

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	11.57	-252.03	2	15	-3	241	607.541	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	10.22	-126.15	3	15	-2	238	608.549	16	↓ MOL2 SDF SMILES Flexibase

36113503

Analogs

43366114

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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	10	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.6	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.6	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	14.21	-255.46	2	14	-3	232	619.596	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	12.08	-127.63	3	14	-2	229	620.604	17	↓ MOL2 SDF SMILES Flexibase

36113505

Analogs

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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	10	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.6	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.6	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	13.23	-253.8	2	14	-3	232	619.596	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	11.88	-126.42	3	14	-2	229	620.604	17	↓ MOL2 SDF SMILES Flexibase

36113507

Analogs

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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	4	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	3.5	0.28	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	3.5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	11.23	-247.82	2	15	-3	241	593.514	15	↓ MOL2 SDF SMILES Flexibase

36113517

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	8.8	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	8.8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	14.21	-255.45	2	14	-3	232	619.596	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	12.07	-127.44	3	14	-2	229	620.604	17	↓ MOL2 SDF SMILES Flexibase

36113519

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	8.8	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	8.8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	13.22	-253.76	2	14	-3	232	619.596	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	11.87	-126.32	3	14	-2	229	620.604	17	↓ MOL2 SDF SMILES Flexibase

36113521

Analogs

43366097
43366099

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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	10	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	10	0.27	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	10	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	11.9	-259.27	2	13	-3	215	577.559	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	9.76	-130.56	3	13	-2	212	578.567	15	↓ MOL2 SDF SMILES Flexibase

36113523

Analogs

43366097
43366099

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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	10	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	10	0.27	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	10	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	10.93	-257.3	2	13	-3	215	577.559	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	9.58	-129.17	3	13	-2	212	578.567	15	↓ MOL2 SDF SMILES Flexibase

36113525

Analogs

43366097
43366099

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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	22	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	22	0.27	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	22	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	9.86	-244.43	2	13	-3	215	549.505	13	↓ MOL2 SDF SMILES Flexibase

36113527

Analogs

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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	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	0.24	0.30	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	0.24	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	16.44	-256.64	2	12	-3	206	629.679	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	14.3	-126.87	3	12	-2	203	630.687	17	↓ MOL2 SDF SMILES Flexibase

36113529

Analogs

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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	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	0.24	0.30	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	0.24	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	15.46	-254.53	2	12	-3	206	629.679	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	14.1	-125.54	3	12	-2	203	630.687	17	↓ MOL2 SDF SMILES Flexibase

36113539

Analogs

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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	16	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	16	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	16	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	9.63	-256.09	3	15	-3	244	606.557	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	7.49	-128.8	4	15	-2	241	607.565	15	↓ MOL2 SDF SMILES Flexibase

36113541

Analogs

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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	16	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	16	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	16	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	8.65	-254.43	3	15	-3	244	606.557	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	7.3	-127.74	4	15	-2	241	607.565	15	↓ MOL2 SDF SMILES Flexibase

36113547

Analogs

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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	6	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	5.6	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	5.6	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	13.5	-252.58	2	14	-3	232	617.58	16	↓ MOL2 SDF SMILES Flexibase

36113557

Analogs

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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	18	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	18	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	18	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	13.96	-257.91	2	14	-3	232	619.596	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	11.83	-129.11	3	14	-2	229	620.604	16	↓ MOL2 SDF SMILES Flexibase

36113558

Analogs

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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	18	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	18	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	18	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	12.98	-256.43	2	14	-3	232	619.596	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	11.62	-127.9	3	14	-2	229	620.604	16	↓ MOL2 SDF SMILES Flexibase

36113564

Analogs

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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	11	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	11	0.27	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	11	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	12.67	-255.52	2	14	-3	232	591.542	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	10.54	-127.81	3	14	-2	229	592.55	15	↓ MOL2 SDF SMILES Flexibase

36113566

Analogs

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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	11	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	11	0.27	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	11	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	11.69	-253.79	2	14	-3	232	591.542	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	10.33	-126.7	3	14	-2	229	592.55	15	↓ MOL2 SDF SMILES Flexibase

36113578

Analogs

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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	36	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	36.1	0.25	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	36.1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	11.53	-250.51	2	14	-3	232	577.515	14	↓ MOL2 SDF SMILES Flexibase

36113580

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	13.43	-255.45	2	14	-3	232	605.569	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	11.3	-127.59	3	14	-2	229	606.577	16	↓ MOL2 SDF SMILES Flexibase

36113582

Analogs

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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	9	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	0.26	Binding ≤ 1μM
FDFT_RAT	Q02769	Squalene Synthetase, Rat	9.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	12.45	-253.76	2	14	-3	232	605.569	16	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	11.1	-126.44	3	14	-2	229	606.577	16	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52235
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 = 52235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52235&filter.purchasability=annotated

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', {
        "ring.id": "52235"        

    });
</script>

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