ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62957647

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)	4.56	11.82	-98.66	3	5	0	59	408.542	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	12.47	-29.33	1	5	0	61	406.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	11.71	-41.28	2	5	1	58	407.534	6	↓ MOL2 SDF SMILES Flexibase

62957648

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.16	-103.45	3	5	59	394.515	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	11.81	-29.69	1	5	61	392.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	11.74	-78.9	2	5	62	393.507	6	↓ MOL2 SDF SMILES Flexibase

41513313

Analogs

41513354
41513389
41513393
6719472
6764261

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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)	4.16	10.09	-40.94	2	4	1	55	350.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	10.86	-28.04	1	4	0	58	349.43	3	↓ MOL2 SDF SMILES Flexibase

41513316

Analogs

41584007
41584145

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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	9.39	-42.52	2	4	1	55	354.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.16	-28.46	1	4	0	58	353.393	3	↓ MOL2 SDF SMILES Flexibase

41513319

Analogs

41584008
41584146

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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)	4.39	9.84	-42	2	4	1	55	370.856	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.61	-27.86	1	4	0	58	369.848	3	↓ MOL2 SDF SMILES Flexibase

41513323

Analogs

41513350
41584009
41584147

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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)	4.99	10.25	-44.39	2	4	1	55	405.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	11.01	-28.65	1	4	0	58	404.293	3	↓ MOL2 SDF SMILES Flexibase

41513327

Analogs

41513350
41584010
41584023
41584148

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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)	4.34	9.73	-44.72	2	4	1	55	370.856	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	10.5	-30.34	1	4	0	58	369.848	3	↓ MOL2 SDF SMILES Flexibase

41513331

Analogs

41584011
41584149

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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)	3.83	9.34	-45.58	2	4	1	55	354.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.11	-31.16	1	4	0	58	353.393	3	↓ MOL2 SDF SMILES Flexibase

41513339

Analogs

41584017
41584155

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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)	4.46	9.9	-40.08	2	4	1	55	388.846	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	10.67	-28.81	1	4	0	58	387.838	3	↓ MOL2 SDF SMILES Flexibase

41513342

Analogs

41513397
41584020
41584040
41584158
41584178

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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)	5.22	11.24	-41.61	2	4	1	55	378.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	12	-28.25	1	4	0	58	377.484	4	↓ MOL2 SDF SMILES Flexibase

41513346

Analogs

41584021
41584159

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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	10.02	-52.01	2	7	1	101	381.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.79	-34.54	1	7	0	104	380.4	4	↓ MOL2 SDF SMILES Flexibase

41513350

Analogs

41584010
41584023
41584161
41513323
41513327

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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)	4.97	10.3	-39.5	2	4	1	55	405.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	11.06	-27.98	1	4	0	58	404.293	3	↓ MOL2 SDF SMILES Flexibase

41513354

Analogs

41513389
41513393
41513313
6719472
6764261

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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)	4.14	9.65	-43.3	2	5	1	64	380.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	10.41	-29.62	1	5	0	67	379.456	5	↓ MOL2 SDF SMILES Flexibase

41513358

Analogs

41584012
41584018
41584025
41584150
6661653

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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)	4.09	9.69	-43.13	2	5	1	64	380.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	10.46	-30.58	1	5	0	67	379.456	5	↓ MOL2 SDF SMILES Flexibase

41513362

Analogs

41584030
41584168
6759983
6764231

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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	7.95	-45.57	2	7	1	83	426.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.69	-30.43	1	7	0	85	425.481	6	↓ MOL2 SDF SMILES Flexibase

41513366

Analogs

41584031
41584169
41510913

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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	9.26	-40.06	2	5	1	64	445.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.02	-27.37	1	5	0	67	444.325	4	↓ MOL2 SDF SMILES Flexibase

41513370

Analogs

41584032
41584170

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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)	4.47	9.81	-44.82	2	4	1	55	415.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	10.58	-30.27	1	4	0	58	414.299	3	↓ MOL2 SDF SMILES Flexibase

41513374

Analogs

41584033
41584171

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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)	3.85	9.39	-38.65	2	4	1	55	354.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	10.15	-26.34	1	4	0	58	353.393	3	↓ MOL2 SDF SMILES Flexibase

41513378

Analogs

41584034
41584172

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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)	4.36	9.84	-43.91	2	4	1	55	370.856	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.6	-29.28	1	4	0	58	369.848	3	↓ MOL2 SDF SMILES Flexibase

41513382

Analogs

41584035
41584173

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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	9.94	-43.97	2	4	1	55	415.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.71	-29.3	1	4	0	58	414.299	3	↓ MOL2 SDF SMILES Flexibase

41513386

Analogs

41584036
41584174

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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)	4.13	10.08	-40.94	2	4	1	55	350.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	10.85	-27.89	1	4	0	58	349.43	3	↓ MOL2 SDF SMILES Flexibase

41513389

Analogs

41513393
41584037
41584175
41513313
41513354

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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)	4.11	9.95	-40.79	2	4	1	55	350.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.71	-27.88	1	4	0	58	349.43	3	↓ MOL2 SDF SMILES Flexibase

41513393

Analogs

41513313
41513354
41513389
6719472

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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)	4.62	10.86	-40.88	2	4	1	55	364.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.62	-27.81	1	4	0	58	363.457	4	↓ MOL2 SDF SMILES Flexibase

41513397

Analogs

41584020
41584040
41584158
41584178
41513342

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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)	5.42	11.64	-41.5	2	4	1	55	392.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	12.41	-28.09	1	4	0	58	391.511	4	↓ MOL2 SDF SMILES Flexibase

41513401

Analogs

41584041
41584179

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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)	3.67	10.04	-47.56	2	7	1	101	381.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	10.8	-30.84	1	7	0	104	380.4	4	↓ MOL2 SDF SMILES Flexibase

41513405

Analogs

41584042
41584180

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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)	4.52	9.95	-41.9	2	4	1	55	415.307	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	10.71	-27.79	1	4	0	58	414.299	3	↓ MOL2 SDF SMILES Flexibase

41513409

Analogs

41584043
41584181

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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)	4.99	10.3	-44.56	2	4	1	55	405.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	11.06	-28.85	1	4	0	58	404.293	3	↓ MOL2 SDF SMILES Flexibase

41513450

Analogs

41584058
41584196

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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)	3.81	9.75	-42.24	2	5	1	58	379.48	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	10.49	-30.08	1	5	0	61	378.472	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.49	-102.5	3	5	0	59	380.488	4	↓ MOL2 SDF SMILES Flexibase

41513462

Analogs

41584081
41584224

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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)	3.44	9.16	-42.05	2	5	1	58	365.453	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.94	-29.92	1	5	0	61	364.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.93	-106.59	3	5	0	59	366.461	4	↓ MOL2 SDF SMILES Flexibase

41513465

Analogs

41584082
41584225

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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)	3.90	8.41	-45.53	2	5	1	64	388.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.17	-31.59	1	5	0	67	387.382	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 319444
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 = 319444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=319444&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": "319444"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations