ZINC 12

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)	0.35	1.19	-6.64	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	1.65	-33.95	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850746

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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)	0.35	1.29	-5.73	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	1.75	-32.72	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850749

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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)	0.35	1.31	-5.69	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	1.77	-32.68	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69850750

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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)	0.35	1.18	-6.63	1	3	0	42	179.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.35	1.64	-34	2	3	1	44	180.227	1	↓ MOL2 SDF SMILES Flexibase

69851166

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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)	-0.14	1.77	-48.95	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851168

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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)	-0.14	1.93	-50.77	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851170

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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)	-0.14	1.95	-50.97	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851172

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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)	-0.14	1.76	-48.88	3	3	1	50	179.243	1	↓ MOL2 SDF SMILES Flexibase

69851472

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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)	0.76	3.48	-43.69	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851473

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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)	0.76	3.66	-45.34	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851474

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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)	0.76	3.65	-45.22	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851475

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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)	0.76	3.47	-43.68	2	3	1	39	193.27	2	↓ MOL2 SDF SMILES Flexibase

69851768

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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)	1.14	4.33	-42.64	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851771

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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)	1.14	4.5	-43.98	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851775

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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)	1.14	4.49	-43.86	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69851780

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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)	1.14	4.32	-42.62	2	3	1	39	207.297	3	↓ MOL2 SDF SMILES Flexibase

69852077

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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)	1.64	5.09	-43.54	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69852079

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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)	1.64	5.27	-44.86	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69852080

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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)	1.64	5.25	-44.74	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69852084

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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)	1.64	5.08	-43.52	2	3	1	39	221.324	4	↓ MOL2 SDF SMILES Flexibase

69852821

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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)	0.79	1.95	-5.65	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	2.41	-32.42	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852822

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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)	0.79	1.43	-6.42	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	1.89	-33.69	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852824

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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)	0.79	1.43	-6.42	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	1.89	-33.66	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69852827

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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)	0.79	1.95	-5.68	1	3	0	42	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	2.41	-32.45	2	3	1	44	194.254	1	↓ MOL2 SDF SMILES Flexibase

69853549

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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)	0.30	2.51	-51.06	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853550

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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)	0.30	2	-51.42	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853551

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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)	0.30	2	-51.41	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853552

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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)	0.30	2.51	-51.06	3	3	1	50	193.27	1	↓ MOL2 SDF SMILES Flexibase

69853966

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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)	1.21	4.38	-45.07	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853969

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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)	1.21	3.7	-45.96	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853971

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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)	1.21	3.7	-45.93	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69853973

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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)	1.21	4.38	-45.02	2	3	1	39	207.297	2	↓ MOL2 SDF SMILES Flexibase

69854275

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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)	1.59	5.22	-43.68	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854277

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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)	1.59	4.55	-44.78	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854279

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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)	1.59	4.55	-44.77	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69854280

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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)	1.59	5.23	-43.69	2	3	1	39	221.324	3	↓ MOL2 SDF SMILES Flexibase

69855232

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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)	1.58	5.07	-5.25	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.53	-34.1	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855235

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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)	1.58	4.93	-4.63	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.39	-33.18	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855239

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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)	1.58	4.95	-4.6	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.41	-33.13	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855241

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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)	1.58	5.06	-5.26	0	2	0	22	197.665	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.51	-34.11	1	2	1	23	198.673	1	↓ MOL2 SDF SMILES Flexibase

69855314

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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)	2.03	5.08	-4.76	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.54	-33.19	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69855315

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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)	2.03	5.31	-5.05	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.77	-33.83	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69855317

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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)	2.03	5.31	-5.06	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.77	-33.8	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

69855319

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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)	2.03	5.08	-4.76	0	2	0	22	211.692	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.54	-33.18	1	2	1	23	212.7	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 406751
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 = 406751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=406751&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": "406751"        

    });
</script>

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