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ZINC Item

Suppliers, Protomers, & Similar Substances

36164778

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)	2.12	5.63	-33.94	4	3	1	56	245.125	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.15	-7.26	3	3	0	55	244.117	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.13	-5.55	3	3	0	55	244.117	1	↓ MOL2 SDF SMILES Flexibase

36870898

Analogs

44651818

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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)	0.89	2.81	-49.93	4	3	1	56	194.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	2.42	-7.97	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	2.39	-5.85	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase

36870966

Analogs

38002331
44651784

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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)	0.67	1.98	-49.81	4	3	1	56	180.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.59	-9.51	3	3	0	55	179.248	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.56	-6.79	3	3	0	55	179.248	2	↓ MOL2 SDF SMILES Flexibase

36872135

Analogs

38002334
38002335

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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)	-0.43	3.31	-46.56	4	3	1	56	208.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	3	-7.28	3	3	0	55	207.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	2.97	-4.94	3	3	0	55	207.302	2	↓ MOL2 SDF SMILES Flexibase

36872136

Analogs

38002334
38002335

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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)	-0.43	3.59	-53.37	4	3	1	56	208.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	3.26	-7.52	3	3	0	55	207.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	3.2	-5.54	3	3	0	55	207.302	2	↓ MOL2 SDF SMILES Flexibase

36872143

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)	0.16	3.33	-49.89	4	3	1	56	228.728	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.07	-6.2	3	3	0	55	227.72	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3	-4.36	3	3	0	55	227.72	2	↓ MOL2 SDF SMILES Flexibase

36872144

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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)	0.16	3.07	-45.19	4	3	1	56	228.728	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	2.81	-6.31	3	3	0	55	227.72	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	2.77	-4.69	3	3	0	55	227.72	2	↓ MOL2 SDF SMILES Flexibase

36872313

Analogs

38002331
38002334
38002335

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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)	-0.65	2.76	-53.24	4	3	1	56	194.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	2.43	-7.34	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	2.38	-5.47	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase

36872315

Analogs

38002331
38002334
38002335

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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)	-0.65	2.47	-46.41	4	3	1	56	194.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	2.16	-9.18	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	2.13	-6.5	3	3	0	55	193.275	2	↓ MOL2 SDF SMILES Flexibase

36872376

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)	0.08	4.41	-52.52	4	3	1	56	222.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.06	-7.37	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	4.01	-5.41	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase

36872377

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)	0.08	4.12	-45.43	4	3	1	56	222.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	3.84	-7.01	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	3.81	-4.71	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase

36872384

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)	0.66	4.16	-48.83	4	3	1	56	242.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	3.91	-6.12	3	3	0	55	241.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	4.54	-119.27	5	3	2	58	243.763	3	↓ MOL2 SDF SMILES Flexibase

36872385

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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)	0.66	3.89	-44.07	4	3	1	56	242.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	3.61	-6	3	3	0	55	241.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	4.52	-116.54	5	3	2	58	243.763	3	↓ MOL2 SDF SMILES Flexibase

36872504

Analogs

38002334
38002335
38002338
38002339
38002374

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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)	-0.14	3.58	-52.33	4	3	1	56	208.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	3.27	-7.59	3	3	0	55	207.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	3.22	-5.1	3	3	0	55	207.302	3	↓ MOL2 SDF SMILES Flexibase

36872505

Analogs

38002334
38002335
38002338
38002339
38002374

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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)	-0.14	3.29	-45.33	4	3	1	56	208.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.97	-7.5	3	3	0	55	207.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.94	-5.39	3	3	0	55	207.302	3	↓ MOL2 SDF SMILES Flexibase

36873757

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)	0.64	5.18	-53.86	4	3	1	56	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.88	-7.69	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.83	-5.17	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase

36873758

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)	0.64	4.89	-46.73	4	3	1	56	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.57	-7.67	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	4.54	-5.47	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase

36873769

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)	1.22	4.92	-50.17	4	3	1	56	256.782	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.63	-5.6	3	3	0	55	255.774	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.31	-122.12	5	3	2	58	257.79	4	↓ MOL2 SDF SMILES Flexibase

36873771

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)	1.22	4.65	-45.39	4	3	1	56	256.782	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.41	-5.45	3	3	0	55	255.774	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.28	-119.41	5	3	2	58	257.79	4	↓ MOL2 SDF SMILES Flexibase

36873919

Analogs

38002338
38002339
38002340
38002341
38002370

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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)	0.42	4.35	-53.72	4	3	1	56	222.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.05	-7.52	3	3	0	55	221.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	3.95	-5.23	3	3	0	55	221.329	4	↓ MOL2 SDF SMILES Flexibase

36873920

Analogs

38002340
38002341
38002370
38002371
38002379

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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)	0.42	4.06	-46.62	4	3	1	56	222.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	3.74	-7.42	3	3	0	55	221.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	3.75	-4.54	3	3	0	55	221.329	4	↓ MOL2 SDF SMILES Flexibase

36874276

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)	0.96	4.31	-48.49	4	3	1	56	222.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.73	-98.7	5	3	2	58	223.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	4.72	-98.4	5	3	2	58	223.345	4	↓ MOL2 SDF SMILES Flexibase

36874280

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)	1.54	4.08	-46.99	4	3	1	56	242.755	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.52	-102.54	5	3	2	58	243.763	4	↓ MOL2 SDF SMILES Flexibase

36876230

Analogs

38002355
38002410

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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)	0.74	3.48	-48.41	4	3	1	56	208.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.9	-98.62	5	3	2	58	209.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.88	-98.38	5	3	2	58	209.318	4	↓ MOL2 SDF SMILES Flexibase

36876256

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)	0.69	3.54	-50.26	4	3	1	56	208.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.95	-107.66	5	3	2	58	209.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.94	-107.39	5	3	2	58	209.318	3	↓ MOL2 SDF SMILES Flexibase

36876322

Analogs

38002360

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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)	0.47	2.71	-50.13	4	3	1	56	194.283	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	3.12	-107.5	5	3	2	58	195.291	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	3.1	-107.22	5	3	2	58	195.291	3	↓ MOL2 SDF SMILES Flexibase

36876687

Analogs

38002367
38002401

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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)	1.74	6.29	-87.15	5	3	2	58	251.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.86	-45.67	4	3	1	56	250.391	6	↓ MOL2 SDF SMILES Flexibase

36876691

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)	2.32	6.08	-90.59	5	3	2	58	271.817	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.65	-45.24	4	3	1	56	270.809	6	↓ MOL2 SDF SMILES Flexibase

36876747

Analogs

38002367
38002401
1456441

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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)	1.52	5.46	-87.13	5	3	2	58	237.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.03	-45.59	4	3	1	56	236.364	6	↓ MOL2 SDF SMILES Flexibase

36876776

Analogs

38002370
38002371

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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)	0.85	5.35	-44.04	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	5.06	-7.48	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	5.93	-115.56	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36876777

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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)	0.85	5.63	-49.2	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	5.4	-7.64	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	6.01	-118.41	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36876784

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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)	1.43	5.45	-50.4	4	3	1	56	270.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.19	-6.02	3	3	0	55	269.801	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.75	-123.67	5	3	2	58	271.817	4	↓ MOL2 SDF SMILES Flexibase

36876785

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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)	1.43	5.14	-45.32	4	3	1	56	270.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.87	-5.74	3	3	0	55	269.801	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.78	-120.36	5	3	2	58	271.817	4	↓ MOL2 SDF SMILES Flexibase

36876896

Analogs

38002340
38002341
38002370
38002371
38002379

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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)	0.63	4.86	-54.06	4	3	1	56	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.52	-7.1	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.5	-5.04	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase

36876897

Analogs

38002340
38002341
38002370
38002371
38002379

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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)	0.63	4.55	-46.45	4	3	1	56	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.27	-6.64	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.2	-5.24	3	3	0	55	235.356	4	↓ MOL2 SDF SMILES Flexibase

36876946

Analogs

38002374
38002375

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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)	0.32	4.37	-45.87	4	3	1	56	236.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	4.1	-6.83	3	3	0	55	235.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	4.03	-5.45	3	3	0	55	235.356	3	↓ MOL2 SDF SMILES Flexibase

36876947

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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)	0.32	4.77	-52.38	4	3	1	56	236.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	4.42	-7.3	3	3	0	55	235.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	4.41	-5.03	3	3	0	55	235.356	3	↓ MOL2 SDF SMILES Flexibase

36876954

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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)	0.90	5.22	-49.13	4	3	1	56	256.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	4.96	-5.51	3	3	0	55	255.774	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	5.13	-118.38	5	3	2	58	257.79	3	↓ MOL2 SDF SMILES Flexibase

36876955

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)	0.90	5.02	-43.91	4	3	1	56	256.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	4.73	-5.49	3	3	0	55	255.774	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	4.99	-116.59	5	3	2	58	257.79	3	↓ MOL2 SDF SMILES Flexibase

36877135

Analogs

38002334
38002335
38002338
38002339
38002374

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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)	0.10	4.62	-52.76	4	3	1	56	222.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	4.27	-6.52	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	4.24	-4.74	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase

36877136

Analogs

38002334
38002335
38002338
38002339
38002374

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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)	0.10	4.4	-45.27	4	3	1	56	222.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	4.11	-6.17	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	4.11	-4.12	3	3	0	55	221.329	3	↓ MOL2 SDF SMILES Flexibase

36877204

Analogs

38002376
44651784
44651814
44651818
44652017

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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	4.68	-44.24	3	3	1	45	208.31	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.25	-9.06	2	3	0	41	207.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.22	-6.27	2	3	0	41	207.302	3	↓ MOL2 SDF SMILES Flexibase

36877209

Analogs

44651822
44652040

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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)	1.85	4.44	-42.57	3	3	1	45	228.728	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.06	-5.86	2	3	0	41	227.72	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.01	-4.3	2	3	0	41	227.72	3	↓ MOL2 SDF SMILES Flexibase

36877309

Analogs

38002376
44651784
44651818

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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)	1.05	3.85	-44.18	3	3	1	45	194.283	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.42	-7.34	2	3	0	41	193.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.39	-5.26	2	3	0	41	193.275	3	↓ MOL2 SDF SMILES Flexibase

36877369

Analogs

38002417
38002418
38002435
38002436

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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	5.34	-48.82	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	5.04	-7.32	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.96	-116.25	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36877371

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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	6.06	-49.08	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	5.75	-6.6	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.84	-117.39	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36877373

Analogs

38002340
38002341
38002379
38002380
38002381

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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	4.98	-44.37	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	4.76	-6.82	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.83	-114.32	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36877375

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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	5.87	-43.94	4	3	1	56	250.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	5.58	-6.29	3	3	0	55	249.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	5.95	-113.96	5	3	2	58	251.399	4	↓ MOL2 SDF SMILES Flexibase

36877397

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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)	1.40	5.14	-49.86	4	3	1	56	270.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.88	-5.92	3	3	0	55	269.801	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	5.75	-121.19	5	3	2	58	271.817	4	↓ MOL2 SDF SMILES Flexibase

36877398

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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)	1.40	5.85	-50.17	4	3	1	56	270.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	5.61	-5.43	3	3	0	55	269.801	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	5.62	-122.28	5	3	2	58	271.817	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27320
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 = 27320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27320&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": "27320"        

    });
</script>

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