ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12031590

Analogs

12031594
12031595
12031598

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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)	1.35	0.98	-11.63	3	4	0	70	239.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	1.98	-56.16	2	4	-1	72	238.288	2	↓ MOL2 SDF SMILES Flexibase

12031594

Analogs

12031595
12031598
12031590

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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)	1.35	0.67	-12.47	3	4	0	70	239.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	1.67	-57.11	2	4	-1	72	238.288	2	↓ MOL2 SDF SMILES Flexibase

12031595

Analogs

12031598
12031590
12031594

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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)	1.35	0.71	-14.72	3	4	0	70	239.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	1.71	-58.93	2	4	-1	72	238.288	2	↓ MOL2 SDF SMILES Flexibase

12031598

Analogs

12031590
12031594
12031595

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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)	1.35	1.2	-11.55	3	4	0	70	239.296	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.2	-56.25	2	4	-1	72	238.288	2	↓ MOL2 SDF SMILES Flexibase

12031615

Analogs

12031617
12031621
12031623

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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)	2.57	4.99	-9.01	2	3	0	49	279.405	3	↓ MOL2 SDF SMILES Flexibase

12031617

Analogs

12031621
12031623
12031615

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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)	2.57	4.47	-9.95	2	3	0	49	279.405	3	↓ MOL2 SDF SMILES Flexibase

12031621

Analogs

12031623
12031615
12031617

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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)	2.57	4.5	-12.18	2	3	0	49	279.405	3	↓ MOL2 SDF SMILES Flexibase

12031623

Analogs

12031615
12031617
12031621

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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)	2.57	4.76	-9.17	2	3	0	49	279.405	3	↓ MOL2 SDF SMILES Flexibase

12031626

Analogs

12031630
12031633
12031636
37985664
37985665

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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)	0.98	2.52	-13.56	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031630

Analogs

12031633
12031636
37985664
37985665
12031626

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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)	0.98	2.22	-14.49	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031633

Analogs

12031636
37985664
37985665
12031626
12031630

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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)	0.98	2.25	-17.07	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031636

Analogs

37985664
37985665
12031626
12031630
12031633

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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)	0.98	2.74	-13.28	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031639

Analogs

12031644
12031646
12031649

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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)	1.49	-3.8	-11.11	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031644

Analogs

12031646
12031649
12031639

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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)	1.49	2.67	-11.96	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031646

Analogs

12031649
12031639
12031644

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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)	1.49	-4.26	-12.61	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031649

Analogs

12031639
12031644
12031646

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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)	1.49	3.18	-10.85	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031654

Analogs

12031656
12031659
12031661

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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)	1.54	2.96	-8.78	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031656

Analogs

12031659
12031661
12031654

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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)	1.54	2.67	-9.6	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031659

Analogs

12031661
12031654
12031656

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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)	1.54	2.7	-11.99	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031661

Analogs

12031654
12031656
12031659

Draw Identity 99% 90% 80% 70%

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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)	1.54	3.19	-8.46	2	3	0	49	257.742	2	↓ MOL2 SDF SMILES Flexibase

12031665

Analogs

12031667
12031671
12031673
37985666
37985667

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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)	1.02	2.51	-9.11	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031667

Analogs

12031671
12031673
37985666
37985667
12031665

Draw Identity 99% 90% 80% 70%

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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)	1.02	2.22	-10	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031671

Analogs

12031673
37985666
37985667
12031665
12031667

Draw Identity 99% 90% 80% 70%

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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)	1.02	2.24	-12.42	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031673

Analogs

37985666
37985667
12031665
12031667
12031671

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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)	1.02	2.74	-8.87	2	3	0	49	241.287	2	↓ MOL2 SDF SMILES Flexibase

12031676

Analogs

12031678
12031681
12031685

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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)	2.14	3.47	-9.68	2	3	0	49	292.187	2	↓ MOL2 SDF SMILES Flexibase

12031678

Analogs

12031681
12031685
12031676

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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)	2.14	3.18	-10.61	2	3	0	49	292.187	2	↓ MOL2 SDF SMILES Flexibase

12031681

Analogs

12031685
12031676
12031678

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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)	2.14	3.2	-13.19	2	3	0	49	292.187	2	↓ MOL2 SDF SMILES Flexibase

12031685

Analogs

12031676
12031678
12031681

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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)	2.14	3.69	-9.36	2	3	0	49	292.187	2	↓ MOL2 SDF SMILES Flexibase

12031711

Analogs

12031716
12031719
12031720

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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)	0.77	3.81	-17.65	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031716

Analogs

12031719
12031720
12031711

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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)	0.77	3.52	-18.77	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031719

Analogs

12031720
12031711
12031716

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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)	0.77	3.53	-21.88	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031720

Analogs

12031711
12031716
12031719

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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)	0.77	4.02	-17.76	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031722

Analogs

12031727
12031729
12031733

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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)	0.82	3.16	-11.26	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031727

Analogs

12031729
12031733
12031722

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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)	0.82	2.86	-12.33	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031729

Analogs

12031733
12031722
12031727

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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)	0.82	2.89	-15.01	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031733

Analogs

12031722
12031727
12031729

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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)	0.82	3.38	-10.91	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031735

Analogs

12031738
12031742
12031746

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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)	0.80	3.14	-15.93	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031738

Analogs

12031742
12031746
12031735

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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)	0.80	2.85	-17.18	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031742

Analogs

12031746
12031735
12031738

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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)	0.80	2.87	-20.41	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

12031746

Analogs

12031735
12031738
12031742

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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)	0.80	3.36	-15.59	2	6	0	95	268.294	3	↓ MOL2 SDF SMILES Flexibase

54414666

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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)	0.92	5.59	-9.61	2	6	0	92	281.337	3	↓ MOL2 SDF SMILES Flexibase

54414667

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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)	0.92	5.64	-10.23	2	6	0	92	281.337	3	↓ MOL2 SDF SMILES Flexibase

54414668

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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)	1.29	6.53	-9.89	1	6	0	78	295.364	4	↓ MOL2 SDF SMILES Flexibase

54414669

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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)	1.29	6.62	-10.16	1	6	0	78	295.364	4	↓ MOL2 SDF SMILES Flexibase

54414670

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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)	1.67	7.35	-9.69	1	6	0	78	309.391	5	↓ MOL2 SDF SMILES Flexibase

54414671

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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)	1.67	7.42	-9.9	1	6	0	78	309.391	5	↓ MOL2 SDF SMILES Flexibase

54415477

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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)	-0.84	7.28	-48.95	1	7	-1	115	313.286	4	↓ MOL2 SDF SMILES Flexibase

54415478

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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)	-0.84	7.31	-50.56	1	7	-1	115	313.286	4	↓ MOL2 SDF SMILES Flexibase

54415908

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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)	0.68	5.33	-10.33	3	7	0	104	296.352	4	↓ MOL2 SDF SMILES Flexibase

54415909

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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)	0.68	5.38	-10.91	3	7	0	104	296.352	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80975
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 = 80975 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80975&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": "80975"        

    });
</script>

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