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ZINC Item

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15935770

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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)	4.68	7.71	-10.02	1	3	0	39	338.428	4	↓ MOL2 SDF SMILES Flexibase

15935773

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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)	4.38	7.66	-11.03	1	2	0	29	294.375	2	↓ MOL2 SDF SMILES Flexibase

15935774

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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)	4.65	8.43	-8.64	1	2	0	29	308.402	3	↓ MOL2 SDF SMILES Flexibase

65340041

Analogs

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Popular Name: YA-1699 YA-1699

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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	6.94	-6.82	1	1	0	20	226.3	1	↓ MOL2 SDF SMILES Flexibase

65340042

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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)	4.32	6.76	-7.28	1	1	0	20	226.3	1	↓ MOL2 SDF SMILES Flexibase

65340450

Analogs

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Popular Name: YA-2179 YA-2179

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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)	5.19	7.51	-6.57	1	1	0	20	240.327	1	↓ MOL2 SDF SMILES Flexibase

65340451

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Popular Name: YA-2180 YA-2180

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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)	5.19	7.51	-7.19	1	1	0	20	240.327	1	↓ MOL2 SDF SMILES Flexibase

65340452

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Popular Name: YA-2181 YA-2181

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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)	4.72	7.43	-6.52	1	1	0	20	240.327	1	↓ MOL2 SDF SMILES Flexibase

65340971

Analogs

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Popular Name: YA-2745 YA-2745

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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)	4.70	6.83	-7.86	1	1	0	20	244.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	7.6	-45.59	0	1	-1	23	243.282	1	↓ MOL2 SDF SMILES Flexibase

65340972

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Popular Name: YA-2746 YA-2746

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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)	4.70	6.84	-7.28	1	1	0	20	244.29	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	7.59	-50.72	0	1	-1	23	243.282	1	↓ MOL2 SDF SMILES Flexibase

65340973

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Popular Name: YA-2747 YA-2747

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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)	4.44	6.91	-8.31	1	1	0	20	244.29	1	↓ MOL2 SDF SMILES Flexibase

65340974

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Popular Name: YA-2748 YA-2748

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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)	4.44	6.83	-6.06	1	1	0	20	244.29	1	↓ MOL2 SDF SMILES Flexibase

65341514

Analogs

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Popular Name: YA-3299 YA-3299

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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	7.19	-9.97	1	2	0	44	251.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	7.96	-41.13	0	2	-1	47	250.302	1	↓ MOL2 SDF SMILES Flexibase

65341515

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Popular Name: YA-3300 YA-3300

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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	7.18	-9.29	1	2	0	44	251.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	7.96	-46.38	0	2	-1	47	250.302	1	↓ MOL2 SDF SMILES Flexibase

65341516

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Popular Name: YA-3301 YA-3301

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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)	4.03	7.14	-7.9	1	2	0	44	251.31	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.9	-39.62	0	2	-1	47	250.302	1	↓ MOL2 SDF SMILES Flexibase

65341964

Analogs

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Popular Name: YA-3779 YA-3779

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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)	4.53	7.93	-9.31	1	2	0	37	254.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	8.94	-48.77	0	2	-1	40	253.302	2	↓ MOL2 SDF SMILES Flexibase

65341965

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Popular Name: YA-3780 YA-3780

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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)	4.53	6.56	-8.94	1	2	0	37	254.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	8.93	-57.31	0	2	-1	40	253.302	2	↓ MOL2 SDF SMILES Flexibase

65341966

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Popular Name: YA-3781 YA-3781

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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)	4.30	6.78	-8.43	1	2	0	37	254.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.55	-41.29	0	2	-1	40	253.302	2	↓ MOL2 SDF SMILES Flexibase

65342648

Analogs

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Popular Name: YA-4259 YA-4259

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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	6.76	-7.99	1	2	0	29	256.326	2	↓ MOL2 SDF SMILES Flexibase

65342650

Analogs

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Popular Name: YA-4260 YA-4260

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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	6.77	-8.5	1	2	0	29	256.326	2	↓ MOL2 SDF SMILES Flexibase

65343374

Analogs

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Popular Name: YA-4739 YA-4739

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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)	5.21	7.31	-6.93	1	1	0	20	260.745	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	8.07	-41.16	0	1	-1	23	259.737	1	↓ MOL2 SDF SMILES Flexibase

65343376

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Popular Name: YA-4740 YA-4740

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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)	5.21	7.32	-6.55	1	1	0	20	260.745	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	8.08	-46.18	0	1	-1	23	259.737	1	↓ MOL2 SDF SMILES Flexibase

65343378

Analogs

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Popular Name: YA-4741 YA-4741

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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)	4.95	7.27	-5.84	1	1	0	20	260.745	1	↓ MOL2 SDF SMILES Flexibase

65343867

Analogs

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Popular Name: YA-5207 YA-5207

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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)	5.08	7.37	-5.75	1	1	0	20	305.196	1	↓ MOL2 SDF SMILES Flexibase

65344249

Analogs

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Popular Name: YA-5453 YA-5453

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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)	5.17	7.75	-6.65	1	1	0	20	294.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	8.51	-41.44	0	1	-1	23	293.289	2	↓ MOL2 SDF SMILES Flexibase

65344250

Analogs

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Popular Name: YA-5454 YA-5454

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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)	5.24	6.55	-6.17	1	2	0	29	310.296	3	↓ MOL2 SDF SMILES Flexibase

65351355

Analogs

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Popular Name: YB-1308 YB-1308

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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)	4.75	10.88	-61.07	0	2	-1	40	267.329	2	↓ MOL2 SDF SMILES Flexibase

65351356

Analogs

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Popular Name: YB-1309 YB-1309

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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)	5.11	10.77	-49.12	0	2	-1	40	267.329	2	↓ MOL2 SDF SMILES Flexibase

65351357

Analogs

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Popular Name: YB-1310 YB-1310

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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)	4.75	10.65	-52.8	0	2	-1	40	267.329	2	↓ MOL2 SDF SMILES Flexibase

65351358

Analogs

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Popular Name: YB-1311 YB-1311

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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)	4.77	10.68	-54.62	0	2	-1	40	267.329	2	↓ MOL2 SDF SMILES Flexibase

65351359

Analogs

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Popular Name: YB-1312 YB-1312

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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)	3.74	8.04	-52.12	2	3	-1	66	268.317	2	↓ MOL2 SDF SMILES Flexibase

65351360

Analogs

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Popular Name: YB-1313 YB-1313

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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)	4.44	7.49	-48.87	1	3	-1	60	269.301	2	↓ MOL2 SDF SMILES Flexibase

65351361

Analogs

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Popular Name: YB-1314 YB-1314

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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)	4.18	7.32	-53.65	1	3	-1	60	269.301	2	↓ MOL2 SDF SMILES Flexibase

65351362

Analogs

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Popular Name: YB-1315 YB-1315

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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)	4.73	8.22	-50.85	1	3	-1	60	269.301	2	↓ MOL2 SDF SMILES Flexibase

65351363

Analogs

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Popular Name: YB-1316 YB-1316

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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)	4.49	10.09	-47.04	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351364

Analogs

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Popular Name: YB-1317 YB-1317

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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)	4.49	10.08	-50.08	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351365

Analogs

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Popular Name: YB-1318 YB-1318

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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)	4.83	10.33	-47.64	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351366

Analogs

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Popular Name: YB-1319 YB-1319

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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)	4.83	10.3	-46.99	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351367

Analogs

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Popular Name: YB-1320 YB-1320

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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)	4.49	10.19	-51.58	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351368

Analogs

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Popular Name: YB-1321 YB-1321

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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)	4.49	10.2	-57.01	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351369

Analogs

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Popular Name: YB-1322 YB-1322

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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)	4.83	10.24	-49.09	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351370

Analogs

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Popular Name: YB-1323 YB-1323

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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	10.05	-57.26	0	2	-1	40	271.292	2	↓ MOL2 SDF SMILES Flexibase

65351371

Analogs

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Popular Name: YB-1324 YB-1324

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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)	4.72	9.63	-48.96	0	3	-1	49	283.328	3	↓ MOL2 SDF SMILES Flexibase

65351372

Analogs

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Popular Name: YB-1325 YB-1325

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Activity (Go SEA)

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)	4.78	10.41	-54.39	0	3	-1	49	283.328	3	↓ MOL2 SDF SMILES Flexibase

65351373

Analogs

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Popular Name: YB-1326 YB-1326

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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)	4.38	9.31	-55.05	0	3	-1	49	283.328	3	↓ MOL2 SDF SMILES Flexibase

65351374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YB-1327 YB-1327

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Activity (Go SEA)

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)	4.72	9.46	-48.94	0	3	-1	49	283.328	3	↓ MOL2 SDF SMILES Flexibase

65351376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YB-1328 YB-1328

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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)	4.80	10.24	-54.68	0	3	-1	49	283.328	3	↓ MOL2 SDF SMILES Flexibase

65351377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YB-1329 YB-1329

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Activity (Go SEA)

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)	5.00	10.56	-53.28	0	2	-1	40	287.747	2	↓ MOL2 SDF SMILES Flexibase

65351379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YB-1330 YB-1330

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Activity (Go SEA)

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)	5.00	10.54	-47.82	0	2	-1	40	287.747	2	↓ MOL2 SDF SMILES Flexibase

65351381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YB-1331 YB-1331

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Activity (Go SEA)

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)	5.34	10.67	-49.38	0	2	-1	40	287.747	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254257
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 = 254257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254257&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": "254257"        

    });
</script>

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