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ZINC Item

Suppliers, Protomers, & Similar Substances

20126758

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)	2.68	5.16	-37.76	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.69	-115	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126759

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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)	2.68	5.21	-36.37	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.75	-113.29	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126760

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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)	2.68	5.21	-36.4	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.75	-113.28	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126761

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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)	2.68	5.15	-37.55	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.69	-114.91	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126762

Analogs

21061643
21061647
21061651
21061655

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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)	2.44	4.91	-38.17	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.44	-114.75	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126763

Analogs

21061643
21061647
21061651
21061655

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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)	2.44	5.14	-38.21	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.68	-114.73	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126764

Analogs

21061643
21061647
21061651
21061655

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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)	2.44	5.38	-37.9	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.79	-114.71	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126765

Analogs

21061643
21061647
21061651
21061655

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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)	2.44	4.91	-38.17	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.44	-114.77	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase

20126766

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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)	2.92	5.71	-35.19	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.24	-113.29	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase

20126767

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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)	2.92	5.59	-36.66	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.13	-114.33	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase

20126768

Analogs

38202335

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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)	2.92	5.75	-35.42	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.19	-113.32	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase

20126982

Analogs

39318918
39318919

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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)	2.44	4.66	-35.87	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.1	-110.79	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase

53341458

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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)	3.30	8.5	-110.5	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.31	-29.27	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.59	-36.87	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53341459

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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)	3.30	8	-112.45	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.82	-30.52	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	5.7	-36.57	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53341470

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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)	2.77	7.72	-110.17	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.56	-29.58	2	2	1	16	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.49	-36.01	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

53341472

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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)	2.77	7.38	-110.12	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.19	-29.97	2	2	1	16	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.08	-36.08	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

53342172

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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)	2.91	7.66	-112.51	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.49	-31.6	2	2	1	16	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.3	-35.97	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

53342174

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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)	2.91	7.72	-112.54	3	2	2	21	212.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.54	-31.45	2	2	1	16	211.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.25	-35.87	2	2	1	20	211.373	4	↓ MOL2 SDF SMILES Flexibase

53343007

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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)	3.07	9.13	-111.63	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.93	-29.34	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.2	-37.46	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343008

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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)	3.07	8.62	-113.44	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.43	-30.57	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.31	-37.17	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343019

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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)	3.54	8.99	-111.42	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.95	-29.37	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.07	-36.53	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343020

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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)	3.54	9.01	-112.04	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.97	-29.49	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.08	-36.02	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343063

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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)	3.31	9.1	-111.92	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.92	-29.35	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.19	-37.39	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343064

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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)	3.31	8.6	-113.76	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	7.43	-30.6	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	6.3	-37.15	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53343133

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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)	2.54	8.28	-111.41	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	7.09	-29.65	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.16	-36.57	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343134

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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)	2.54	8.33	-111.21	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	7.17	-29.67	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.1	-36.58	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343145

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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)	3.01	7.84	-111.06	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.81	-30.2	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.54	-35.74	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343146

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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)	3.01	8.41	-110.43	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.24	-29.77	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.17	-35.07	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343147

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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)	3.01	8.03	-110.39	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.05	-30.52	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.73	-35.22	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343148

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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)	3.01	8.22	-111.07	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.17	-29.91	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	5.99	-35.61	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343191

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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)	2.77	8.34	-111.56	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.18	-29.71	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.11	-36.54	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343192

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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)	2.77	8.1	-111.48	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.95	-29.82	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.87	-36.42	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343193

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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)	2.77	8.11	-111.48	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.97	-29.92	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.88	-36.38	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53343194

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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)	2.77	8.34	-111.55	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	7.19	-29.85	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.11	-36.47	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389481

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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)	2.68	8.33	-113.58	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.15	-31.54	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.86	-36.45	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389483

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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)	2.68	8.27	-113.6	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.1	-31.66	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.91	-36.58	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389510

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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)	3.15	8.18	-113.64	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.16	-31.52	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	5.7	-35.66	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389513

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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)	3.15	8.15	-113.69	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.12	-31.68	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	5.79	-35.54	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389597

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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)	2.92	8.31	-113.93	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.14	-31.47	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.87	-36.49	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389598

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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)	2.92	8.07	-113.87	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.91	-31.55	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.63	-36.4	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389600

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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)	2.92	8.08	-113.88	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.93	-31.7	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.64	-36.32	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53389602

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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)	2.92	8.31	-113.89	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.16	-31.66	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.87	-36.46	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

20000537

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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)	4.21	10.58	-109.17	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.68	-36.99	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase

20000540

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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)	4.21	10.67	-113.48	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.65	-37.31	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase

20000543

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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)	4.21	10.85	-113.15	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.88	-36.71	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase

20000547

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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)	4.21	10.66	-121.68	3	2	2	21	282.516	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	8.48	-36.69	2	2	1	20	281.508	5	↓ MOL2 SDF SMILES Flexibase

53448044

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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)	3.63	8.75	-107.62	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.06	-26.33	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.76	-37.72	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53448046

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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)	3.63	9.12	-111.44	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	7.91	-27.71	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.53	-34.01	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53448127

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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)	3.10	8.11	-107.56	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.06	-28.57	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	5.89	-35.93	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

53448129

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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	8.21	-109.55	3	2	2	21	226.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.31	-27.46	2	2	1	16	225.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.3	-32.82	2	2	1	20	225.4	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24694
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 = 24694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24694&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": "24694"        

    });
</script>

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