ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

28101468

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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)	3.54	1.25	-48.65	0	2	-1	40	231.296	3	↓ MOL2 SDF SMILES Flexibase

132

Analogs

1638266
13864180
13864181

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Popular Name: dil dil

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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)	4.45	2.28	-35.78	1	3	1	30	350.548	7	↓ MOL2 SDF SMILES Flexibase

165

Analogs

6037080

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Popular Name: USAN) USAN)

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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)	4.12	1.19	-49.09	0	3	-1	57	293.751	4	↓ MOL2 SDF SMILES Flexibase

216

Analogs

272
1850979
2041010

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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)	4.67	2.09	-31.74	1	1	1	4	292.493	6	↓ MOL2 SDF SMILES Flexibase

230

Analogs

5751140

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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)	3.92	1.89	-34.14	1	1	1	4	264.439	4	↓ MOL2 SDF SMILES Flexibase

272

Analogs

1850979
2041010
216

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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)	4.30	2.05	-32.45	1	1	1	4	278.466	5	↓ MOL2 SDF SMILES Flexibase

336

Analogs

4213419
34022080
40163004

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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)	4.96	9.92	-25.05	1	1	1	4	264.458	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	7.34	-1.71	0	1	0	3	263.45	2	↓ MOL2 SDF SMILES Flexibase

359

Analogs

1999536
1999537
1999538

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Popular Name: INN INN

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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)	-1.76	2.07	-36.62	1	4	1	46	332.445	5	↓ MOL2 SDF SMILES Flexibase

517

Analogs

4213902
59409453
59409455

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Popular Name: Motapizone Motapizone

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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)	1.38	-1.22	-12.28	1	5	0	59	260.322	2	↓ MOL2 SDF SMILES Flexibase

767

Analogs

2282

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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)	3.28	8.84	-44.43	0	3	-1	57	259.306	4	↓ MOL2 SDF SMILES Flexibase

769

Analogs

1842660

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Popular Name: INN INN

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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)	-1.63	-0.28	-36.23	1	3	1	29	318.462	5	↓ MOL2 SDF SMILES Flexibase

770

Analogs

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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)	3.47	-0.57	-43.63	2	2	1	20	257.382	0	↓ MOL2 SDF SMILES Flexibase

773

Analogs

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Popular Name: Bay-p-4495 Bay-p-4495

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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	0.32	-45.92	2	2	1	20	289.399	1	↓ MOL2 SDF SMILES Flexibase

775

Analogs

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Popular Name: KC-7507 KC-7507

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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)	3.27	8.22	-37.47	1	3	1	20	316.425	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	6.81	-27.22	1	3	1	20	316.425	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.84	-4.55	0	3	0	19	315.417	1	↓ MOL2 SDF SMILES Flexibase

776

Analogs

3831544
59555681
59555682

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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	11.26	-32.86	0	2	1	9	320.503	3	↓ MOL2 SDF SMILES Flexibase

780

Analogs

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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)	3.93	10.63	-34.86	1	1	1	4	276.45	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.22	-3.93	0	1	0	3	275.442	2	↓ MOL2 SDF SMILES Flexibase

783

Analogs

3812878
39241001
39241002

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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)	0.85	2.1	-29.04	0	1	1	0	330.542	2	↓ MOL2 SDF SMILES Flexibase

850

Analogs

896731

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Popular Name: Zileuton Zileuton

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.51	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.55	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	830	0.53	Binding ≤ 10μM
LT4R1-1-E	Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	420	0.56	Binding ≤ 10μM
LKHA4-1-E	Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic	Eukaryotes	850	0.53	Functional ≤ 10μM
LOX5-2-E	Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic	Eukaryotes	500	0.55	Functional ≤ 10μM
Z100741-2-O	MC9 (Mast Cells) (cluster #2 Of 2), Other	Other	550	0.55	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	700	0.54	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	2400	0.49	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2000	0.50	Functional ≤ 10μM
Z80419-1-O	RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other	Other	100	0.61	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5_RAT	P12527	Arachidonate 5-lipoxygenase, Rat	140	0.60	Binding ≤ 1μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	500	0.55	Binding ≤ 1μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	420	0.56	Binding ≤ 1μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	500	0.55	Binding ≤ 10μM
LOX5_RAT	P12527	Arachidonate 5-lipoxygenase, Rat	140	0.60	Binding ≤ 10μM
CLTR2_HUMAN	Q9NS75	Cysteinyl Leukotriene Receptor 2, Human	1500	0.51	Binding ≤ 10μM
LT4R1_HUMAN	Q15722	Leukotriene B4 Receptor 1, Human	1500	0.51	Binding ≤ 10μM
LOX5_RAT	P12527	Arachidonate 5-lipoxygenase, Rat	1250	0.52	Functional ≤ 10μM
LOX5_HUMAN	P09917	Arachidonate 5-lipoxygenase, Human	320	0.57	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	1060	0.52	Functional ≤ 10μM
LKHA4_HUMAN	P09960	Leukotriene A4 Hydrolase, Human	850	0.53	Functional ≤ 10μM
Z100741	Z100741	MC9 (Mast Cells)	550	0.55	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	1200	0.52	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2000	0.50	Functional ≤ 10μM
Z80419	Z80419	RBL-1 (Basophilic Leukemia Cells)	100	0.61	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)	2.47	2.54	-10.68	3	4	0	67	236.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.13	-43.84	2	4	-1	69	235.288	2	↓ MOL2 SDF SMILES Flexibase

746730

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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)	5.06	11.63	-15.47	2	5	0	61	447.604	6	↓ MOL2 SDF SMILES Flexibase

746731

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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)	5.06	11.64	-15.58	2	5	0	61	447.604	6	↓ MOL2 SDF SMILES Flexibase

746756

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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)	4.00	-1.19	-16.18	2	5	0	61	407.539	7	↓ MOL2 SDF SMILES Flexibase

746757

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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)	4.00	9.88	-19.75	2	5	0	61	407.539	7	↓ MOL2 SDF SMILES Flexibase

746778

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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)	2.72	-3.34	-12.85	2	5	0	61	355.463	5	↓ MOL2 SDF SMILES Flexibase

746780

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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)	2.81	-3.27	-16.03	2	5	0	61	369.49	6	↓ MOL2 SDF SMILES Flexibase

746809

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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)	4.01	11.35	-14.67	2	5	0	61	437.54	7	↓ MOL2 SDF SMILES Flexibase

746833

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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	-1.21	-15.79	2	5	0	61	411.502	7	↓ MOL2 SDF SMILES Flexibase

746843

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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)	2.61	-3.63	-16.52	2	6	0	74	420.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	-3.52	-51.61	3	6	1	75	421.546	7	↓ MOL2 SDF SMILES Flexibase

746890

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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)	2.73	-4.48	-14.65	2	6	0	70	399.516	6	↓ MOL2 SDF SMILES Flexibase

746891

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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)	2.73	-4.54	-14.22	2	6	0	70	399.516	6	↓ MOL2 SDF SMILES Flexibase

746994

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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)	3.92	-5.77	-15.71	2	8	0	83	520.655	8	↓ MOL2 SDF SMILES Flexibase

746995

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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)	3.92	7.97	-17.97	2	8	0	83	520.655	8	↓ MOL2 SDF SMILES Flexibase

747042

Analogs

4418511
735193
735204

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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)	4.01	-2.12	-13.88	2	5	0	61	419.55	5	↓ MOL2 SDF SMILES Flexibase

747094

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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)	3.04	-3.51	-12.38	1	5	0	52	383.517	4	↓ MOL2 SDF SMILES Flexibase

747151

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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)	3.87	-2.64	-15.9	1	5	0	52	425.598	5	↓ MOL2 SDF SMILES Flexibase

747217

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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)	2.23	5.91	-13.59	2	7	0	74	428.558	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	8.18	-51.99	3	7	1	75	429.566	7	↓ MOL2 SDF SMILES Flexibase

747872

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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)	4.67	9.25	-17.87	2	7	0	74	492.645	8	↓ MOL2 SDF SMILES Flexibase

747948

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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)	4.26	-3.17	-13.03	2	5	0	61	397.544	5	↓ MOL2 SDF SMILES Flexibase

747959

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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)	5.45	10.42	-15.66	2	7	0	74	518.683	7	↓ MOL2 SDF SMILES Flexibase

748211

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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)	4.95	10.72	-17.06	2	7	0	74	526.662	8	↓ MOL2 SDF SMILES Flexibase

748231

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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)	4.50	10.77	-14.5	2	5	0	61	433.577	6	↓ MOL2 SDF SMILES Flexibase

748234

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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)	4.59	11.59	-18.04	2	5	0	61	447.604	7	↓ MOL2 SDF SMILES Flexibase

748352

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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)	6.00	14.32	-12.71	1	6	0	69	513.088	9	↓ MOL2 SDF SMILES Flexibase

748353

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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)	6.00	14.25	-13.2	1	6	0	69	513.088	9	↓ MOL2 SDF SMILES Flexibase

748369

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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)	5.74	13.98	-10.37	1	5	0	60	489.453	7	↓ MOL2 SDF SMILES Flexibase

748371

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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)	5.83	14.8	-12.03	1	5	0	60	503.48	8	↓ MOL2 SDF SMILES Flexibase

748466

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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)	5.37	12.7	-12.9	1	6	0	69	505.452	8	↓ MOL2 SDF SMILES Flexibase

748468

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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)	5.46	13.5	-16.06	1	6	0	69	519.479	9	↓ MOL2 SDF SMILES Flexibase

748492

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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)	5.35	12.97	-13.79	1	6	0	69	485.034	8	↓ MOL2 SDF SMILES Flexibase

748520

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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)	4.69	13.43	-11.51	1	5	0	60	434.59	7	↓ MOL2 SDF SMILES Flexibase

748523

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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)	4.78	14.24	-14.38	1	5	0	60	448.617	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51
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 = 51 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51&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": "51"        

    });
</script>

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