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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35636038

Analogs

41844258
41844260
3865
5959

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Popular Name: Clopidogrel Clopidogrel

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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)	3.68	9.03	-6.85	0	3	0	30	321.829	4	↓ MOL2 SDF SMILES Flexibase

19433023

Analogs

42767113
42767116

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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)	1.32	6.46	-50.91	4	4	1	63	288.396	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.24	-10.81	3	4	0	62	287.388	3	↓ MOL2 SDF SMILES Flexibase

19433807

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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	6.59	-16.52	2	2	0	29	288.441	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	8.81	-59.71	3	2	1	30	289.449	3	↓ MOL2 SDF SMILES Flexibase

19434671

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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	6.14	-47.14	3	2	1	31	338.294	3	↓ MOL2 SDF SMILES Flexibase

19434673

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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	6.18	-47.41	3	2	1	31	338.294	3	↓ MOL2 SDF SMILES Flexibase

19437673

Analogs

42767125
42767128

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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)	1.30	4.24	-10.67	3	4	0	62	287.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.45	-45.94	4	4	1	63	288.396	3	↓ MOL2 SDF SMILES Flexibase

19439908

Analogs

42767759
42767762

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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	5.29	-39.78	4	3	1	55	290.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.52	-91.99	5	3	2	56	291.395	3	↓ MOL2 SDF SMILES Flexibase

19440149

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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)	1.37	5.22	-37.47	4	3	1	55	272.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	7.43	-98.57	5	3	2	56	273.405	3	↓ MOL2 SDF SMILES Flexibase

19440258

Analogs

42767137
42767140

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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)	1.27	5.13	-8.4	3	4	0	62	287.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.03	-33	4	4	1	63	288.396	3	↓ MOL2 SDF SMILES Flexibase

19441163

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)	2.71	7.67	-7.59	0	2	0	27	254.358	2	↓ MOL2 SDF SMILES Flexibase

19995026

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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)	1.41	6.29	-47.07	4	4	1	63	306.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.08	-10.17	3	4	0	62	305.378	3	↓ MOL2 SDF SMILES Flexibase

20001667

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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)	2.38	6.71	-44.57	3	3	1	40	303.451	5	↓ MOL2 SDF SMILES Flexibase

20001669

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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)	2.38	6.12	-47.67	3	3	1	40	303.451	5	↓ MOL2 SDF SMILES Flexibase

20362813

Analogs

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Popular Name: methyl methyl

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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)	3.18	8.04	-8.07	0	3	0	30	287.384	4	↓ MOL2 SDF SMILES Flexibase

36964790

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)	2.69	5.89	-4.73	2	2	0	29	278.808	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.94	-35.12	3	2	1	30	279.816	2	↓ MOL2 SDF SMILES Flexibase

52416581

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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	7.28	-39.84	2	2	1	20	273.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.46	-91.18	3	2	2	21	274.433	4	↓ MOL2 SDF SMILES Flexibase

52416582

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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	8.14	-39	2	2	1	20	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	10.32	-90.95	3	2	2	21	288.46	5	↓ MOL2 SDF SMILES Flexibase

52416583

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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	8.89	-39.9	2	2	1	20	301.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.07	-92.28	3	2	2	21	302.487	6	↓ MOL2 SDF SMILES Flexibase

52416584

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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)	3.24	8.67	-37.47	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	10.85	-90.25	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

52416617

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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)	2.52	7.66	-41.7	2	2	1	20	273.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	9.48	-115.73	3	2	2	21	274.433	4	↓ MOL2 SDF SMILES Flexibase

52416618

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)	2.89	8.53	-40.46	2	2	1	20	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	10.35	-115.81	3	2	2	21	288.46	5	↓ MOL2 SDF SMILES Flexibase

52416619

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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)	3.40	9.28	-41.28	2	2	1	20	301.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	11.1	-117.93	3	2	2	21	302.487	6	↓ MOL2 SDF SMILES Flexibase

52416620

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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)	3.19	9.05	-38.6	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	10.87	-115.27	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

52416626

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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)	3.00	8.39	-40.92	2	2	1	20	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	10.23	-120.72	3	2	2	21	288.46	5	↓ MOL2 SDF SMILES Flexibase

52416627

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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)	3.00	8.15	-41.05	2	2	1	20	287.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	10.19	-121.42	3	2	2	21	288.46	5	↓ MOL2 SDF SMILES Flexibase

52416628

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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	9.15	-41.8	2	2	1	20	301.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.99	-122.91	3	2	2	21	302.487	6	↓ MOL2 SDF SMILES Flexibase

52416629

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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	8.9	-41.89	2	2	1	20	301.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.95	-123.62	3	2	2	21	302.487	6	↓ MOL2 SDF SMILES Flexibase

52416630

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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)	3.65	8.94	-38.88	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.76	-118.64	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

52416631

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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)	3.65	8.67	-39.35	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.7	-121.06	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

52505310

Analogs

42740256
42740258

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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)	3.10	7.76	-42.83	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.85	-99.19	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505313

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42740256
42740258

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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)	3.10	7.75	-39.26	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.84	-94.84	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505576

Analogs

42740195
42740198

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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)	3.12	7.76	-40.48	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.86	-89.59	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505578

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42740195
42740198

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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)	3.12	7.76	-40.49	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.85	-89.58	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505634

Analogs

42740207
42740209

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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)	3.08	9.32	-34.18	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.78	-110.69	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505635

Analogs

42740207
42740209

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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)	3.08	8.11	-39.91	2	2	1	20	287.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.87	-108.7	3	2	2	21	288.46	4	↓ MOL2 SDF SMILES Flexibase

52505636

Analogs

42740207
42740209

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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	8.98	-38.52	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.75	-108.51	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

52505638

Analogs

42740207
42740209

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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	10.25	-33.19	2	2	1	20	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.66	-110.61	3	2	2	21	302.487	5	↓ MOL2 SDF SMILES Flexibase

63011166

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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)	2.58	7.51	-42	3	2	1	30	263.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.34	-5.47	2	2	0	29	262.353	2	↓ MOL2 SDF SMILES Flexibase

63011511

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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	7.91	-37.59	3	2	1	30	277.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	5.81	-4.7	2	2	0	29	276.38	2	↓ MOL2 SDF SMILES Flexibase

63011512

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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)	3.14	7.9	-38.46	3	2	1	30	277.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	5.81	-5.28	2	2	0	29	276.38	2	↓ MOL2 SDF SMILES Flexibase

55019927

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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)	2.65	8.17	-8.08	0	2	0	27	268.385	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	10.29	-41.05	1	2	1	28	269.393	3	↓ MOL2 SDF SMILES Flexibase

55019929

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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)	2.65	8.14	-9.21	0	2	0	27	268.385	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	10.25	-41.15	1	2	1	28	269.393	3	↓ MOL2 SDF SMILES Flexibase

55020637

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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)	3.21	8.63	-9.19	0	2	0	27	282.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10.37	-40.9	1	2	1	28	283.42	3	↓ MOL2 SDF SMILES Flexibase

55020638

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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)	3.21	8.65	-8.04	0	2	0	27	282.412	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10.26	-40.12	1	2	1	28	283.42	3	↓ MOL2 SDF SMILES Flexibase

55020775

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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)	2.48	5.09	-7.08	3	4	0	62	301.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.17	-42.29	4	4	1	63	302.423	4	↓ MOL2 SDF SMILES Flexibase

55020776

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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)	2.48	5.39	-6.09	3	4	0	62	301.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.21	-41.46	4	4	1	63	302.423	4	↓ MOL2 SDF SMILES Flexibase

55022367

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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)	2.55	5.3	-37.54	4	3	1	55	286.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.52	-112.57	5	3	2	56	287.432	4	↓ MOL2 SDF SMILES Flexibase

55022369

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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)	2.55	5.76	-37.1	4	3	1	55	286.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.62	-111.74	5	3	2	56	287.432	4	↓ MOL2 SDF SMILES Flexibase

55023374

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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	5.33	-40.28	4	3	1	55	300.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	7.54	-112.83	5	3	2	56	301.459	4	↓ MOL2 SDF SMILES Flexibase

55023376

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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	5.72	-40.66	4	3	1	55	300.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	7.22	-113.93	5	3	2	56	301.459	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20304
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 = 20304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20304&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": "20304"        

    });
</script>

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