ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

22733580

Analogs

8962987
8962988

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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)	2.76	7.11	-48.11	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	4.65	-11.92	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.83	-52.34	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase

22733583

Analogs

8962987
8962988

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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)	2.76	7.53	-46.77	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	5.06	-12.33	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.01	-46.39	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase

22733586

Analogs

8962999
8963000

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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)	3.11	9.16	-48.67	2	5	1	40	393.555	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.69	-10.58	1	5	0	39	392.547	5	↓ MOL2 SDF SMILES Flexibase

22733589

Analogs

8962999
8963000

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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)	3.11	8.33	-42.5	2	5	1	40	393.555	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	5.86	-9.55	1	5	0	39	392.547	5	↓ MOL2 SDF SMILES Flexibase

22733592

Analogs

8963005
8963006

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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)	3.38	8.73	-45.27	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	6.26	-10.35	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733595

Analogs

8963005
8963006

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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)	3.38	8.31	-46.36	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.84	-10.08	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733604

Analogs

8963013
8963014

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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)	3.50	8.58	-45.1	2	6	1	49	437.608	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.11	-11.18	1	6	0	48	436.6	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.39	-49.97	2	6	1	49	437.608	7	↓ MOL2 SDF SMILES Flexibase

22733607

Analogs

8963013
8963014

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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)	3.50	9.07	-45.32	2	6	1	49	437.608	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.6	-11.08	1	6	0	48	436.6	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.56	-44.88	2	6	1	49	437.608	7	↓ MOL2 SDF SMILES Flexibase

22733610

Analogs

8963015
8963016

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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)	3.64	9.41	-47.9	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	6.93	-12.89	1	6	0	48	422.573	7	↓ MOL2 SDF SMILES Flexibase

22733614

Analogs

8963015
8963016

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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)	3.64	10	-51.85	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.53	-14.6	1	6	0	48	422.573	7	↓ MOL2 SDF SMILES Flexibase

22733617

Analogs

8963019
8963020

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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)	4.20	9.76	-47.6	2	6	1	49	451.635	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	7.28	-10.43	1	6	0	48	450.627	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.57	-52.98	2	6	1	49	451.635	9	↓ MOL2 SDF SMILES Flexibase

22733620

Analogs

8963019
8963020

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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)	4.20	10.04	-46.3	2	6	1	49	451.635	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	7.57	-11.74	1	6	0	48	450.627	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	9.51	-46.08	2	6	1	49	451.635	9	↓ MOL2 SDF SMILES Flexibase

22733623

Analogs

8963025
8963026

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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)	2.94	8.18	-45.39	2	5	1	40	415.508	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.71	-13.16	1	5	0	39	414.5	5	↓ MOL2 SDF SMILES Flexibase

22733625

Analogs

8963025
8963026

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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)	2.94	7.76	-44.62	2	5	1	40	415.508	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.29	-12.92	1	5	0	39	414.5	5	↓ MOL2 SDF SMILES Flexibase

22733627

Analogs

8963043
8963044

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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)	3.58	9.5	-55.97	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.03	-13.67	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733630

Analogs

8963043
8963044

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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)	3.58	8.78	-50.65	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.32	-13.07	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733644

Analogs

8963057
8963058

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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	9.21	-46.29	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.74	-10.81	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733647

Analogs

8963057
8963058

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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	8.79	-47.36	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.33	-10.51	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733650

Analogs

8963061
8963062

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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	8.89	-45.2	2	6	1	49	443.999	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	6.42	-11.75	1	6	0	48	442.991	6	↓ MOL2 SDF SMILES Flexibase

22733652

Analogs

8963061
8963062

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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	9.32	-45.78	2	6	1	49	443.999	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	6.85	-11.88	1	6	0	48	442.991	6	↓ MOL2 SDF SMILES Flexibase

22733655

Analogs

8963065
8963066

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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)	2.82	8.59	-55.28	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.11	-15.66	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733658

Analogs

8963065
8963066

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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)	2.82	7.87	-50.83	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	5.4	-14.94	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733661

Analogs

8963069
8963070

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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)	2.87	8.28	-45.78	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.81	-10.71	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733664

Analogs

8963069
8963070

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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)	2.87	7.86	-46.92	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	5.39	-10.43	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733667

Analogs

8963073
8963074

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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)	3.55	9.56	-56.03	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.08	-15.42	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733670

Analogs

8963073
8963074

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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)	3.55	8.96	-50.53	2	5	1	40	447.525	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.48	-13.74	1	5	0	39	446.517	6	↓ MOL2 SDF SMILES Flexibase

22733672

Analogs

8963075
8963076

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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)	3.45	8.56	-45.43	2	5	1	40	431.963	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	6.1	-12.37	1	5	0	39	430.955	5	↓ MOL2 SDF SMILES Flexibase

22733675

Analogs

8963075
8963076

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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)	3.45	8.14	-43.83	2	5	1	40	431.963	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	5.67	-11.86	1	5	0	39	430.955	5	↓ MOL2 SDF SMILES Flexibase

22733678

Analogs

8963077
8963078

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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)	2.85	8.58	-54.7	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.1	-13.38	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733681

Analogs

8963077
8963078

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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)	2.85	7.86	-49.93	2	5	1	40	397.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	5.39	-12.78	1	5	0	39	396.51	5	↓ MOL2 SDF SMILES Flexibase

22733707

Analogs

8963035
8963036
8963111
8963112

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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)	3.26	8.49	-48	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	6.01	-12.94	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase

22733710

Analogs

8963035
8963036
8963111
8963112

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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)	3.26	9.08	-52.07	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	6.6	-14.65	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase

22733719

Analogs

8963115
8963116

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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)	3.49	9.12	-53.52	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	6.65	-12.49	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733721

Analogs

8963115
8963116

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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)	3.49	8.41	-48.71	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	5.94	-11.91	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733724

Analogs

8962995
8962996
8963117
8963118

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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)	2.74	7.11	-49.55	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	4.64	-13.64	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase

22733727

Analogs

8962995
8962996
8963117
8963118

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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)	2.74	7.83	-53.62	2	6	1	49	409.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.35	-14.37	1	6	0	48	408.546	6	↓ MOL2 SDF SMILES Flexibase

22733730

Analogs

8963119
8963120

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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)	3.51	8.83	-45.22	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.36	-10.19	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733732

Analogs

8963119
8963120

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)	3.51	8.42	-46.23	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	5.95	-9.91	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733735

Analogs

8963121
8963122

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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)	3.34	9.03	-52.27	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.55	-12.9	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733738

Analogs

8963121
8963122

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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)	3.34	8.31	-47.79	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	5.84	-12.28	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733741

Analogs

8963123
8963124

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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)	3.36	9.02	-53.5	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	6.54	-12.51	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733745

Analogs

8963123
8963124

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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)	3.36	8.3	-48.7	2	5	1	40	413.973	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	5.83	-12	1	5	0	39	412.965	5	↓ MOL2 SDF SMILES Flexibase

22733748

Analogs

8963125
8963126

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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)	3.53	9.84	-49.81	2	5	1	40	407.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.37	-11.68	1	5	0	39	406.574	5	↓ MOL2 SDF SMILES Flexibase

22733751

Analogs

8963125
8963126

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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)	3.53	9.12	-46.07	2	5	1	40	407.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	6.65	-11.09	1	5	0	39	406.574	5	↓ MOL2 SDF SMILES Flexibase

22733754

Analogs

8963127
8963128

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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)	3.14	8.18	-47.84	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	5.71	-10.69	1	6	0	48	422.573	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8	-53.1	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase

22733757

Analogs

8963127
8963128

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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)	3.14	8.46	-46.59	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	5.99	-12.11	1	6	0	48	422.573	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.94	-46.29	2	6	1	49	423.581	7	↓ MOL2 SDF SMILES Flexibase

22733760

Analogs

8963139
8963140

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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	9.13	-51.8	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.66	-12.39	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733763

Analogs

8963139
8963140

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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	8.41	-47.32	2	5	1	40	458.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	5.95	-11.69	1	5	0	39	457.416	5	↓ MOL2 SDF SMILES Flexibase

22733766

Analogs

8963141
8963142

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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)	2.96	8.63	-56.82	2	5	1	40	415.508	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.16	-13.22	1	5	0	39	414.5	5	↓ MOL2 SDF SMILES Flexibase

22733769

Analogs

8963141
8963142

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)	2.96	7.91	-51.43	2	5	1	40	415.508	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	5.45	-12.89	1	5	0	39	414.5	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116773
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 = 116773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116773&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": "116773"        

    });
</script>

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