ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41192693

Analogs

41192696
71163010
71163011
71163012
41061342

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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)	3.96	7.49	-36.54	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.41	-2.7	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41192696

Analogs

71163010
71163011
71163012
41192693
41061342

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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)	3.96	7.3	-36.43	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.36	-2.35	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41193266

Analogs

41193269
41193600
41193603
41193606
41193609

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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	7.27	-32.88	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.11	-4.49	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41193269

Analogs

41193600
41193603
41193606
41193609
71163014

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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	7.3	-32.8	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.31	-2.79	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41193630

Analogs

41193633
41061041
41061042

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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)	3.73	7.25	-38.94	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.35	-3.05	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41193633

Analogs

41193630
41061041
41061042

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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)	3.73	7.45	-37.36	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.31	-4	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41193795

Analogs

41193798
41194057
41194059
41194061
41194063

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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)	4.40	8.85	-36.1	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	7.79	-3.28	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	8.87	-95.34	3	2	2	31	282.497	5	↓ MOL2 SDF SMILES Flexibase

41193798

Analogs

41194057
41194059
41194061
41194063
71163018

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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)	4.40	8.87	-36.12	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	7.67	-3.22	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	8.85	-95.54	3	2	2	31	282.497	5	↓ MOL2 SDF SMILES Flexibase

41194075

Analogs

41194077
41189872
41189875

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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)	3.95	8.45	-36.35	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.46	-2.86	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41194077

Analogs

41189872
41189875
41194075

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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)	3.95	8.43	-36.28	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.35	-4.56	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41194482

Analogs

41194485
41190422

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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	8.7	-37.62	2	2	1	29	281.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	7.7	-3.38	1	2	0	25	280.481	6	↓ MOL2 SDF SMILES Flexibase

41194485

Analogs

41190422
41194482
41190419

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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	8.68	-37.82	2	2	1	29	281.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	7.48	-4.34	1	2	0	25	280.481	6	↓ MOL2 SDF SMILES Flexibase

41194889

Analogs

41194892
41190898
41190901
41191373
41191376

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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)	4.79	8.5	-38.09	2	2	1	29	281.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	7.5	-2.82	1	2	0	25	280.481	6	↓ MOL2 SDF SMILES Flexibase

41194892

Analogs

41190898
41190901
41191373
41191376
41194889

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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)	4.79	8.48	-38.28	2	2	1	29	281.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	7.27	-3.84	1	2	0	25	280.481	6	↓ MOL2 SDF SMILES Flexibase

41195943

Analogs

41195945
71163042
71163043
71163044
41061525

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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)	3.75	6.31	-35.6	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.83	-2.51	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41195945

Analogs

71163042
71163043
71163044
41195943
41061525

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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)	3.75	6.87	-34.29	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	5.91	-2.57	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41196209

Analogs

41196211

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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)	3.53	6.99	-36.35	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.14	-4.15	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41196211

Analogs

41196209

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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)	3.53	6.99	-35.46	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.5	-3.27	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41196333

Analogs

41196335
41196189
41196191
41196193

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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)	3.97	6.68	-30.96	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	5.61	-4.26	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41196335

Analogs

71163046
71163047
71163048
41196189
41196191

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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)	3.97	6.81	-31.3	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	5.96	-4.3	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41196588

Analogs

41196590

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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)	3.75	8.2	-33.3	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.22	-4.52	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41196590

Analogs

41196588

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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)	3.75	8.2	-33.2	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.25	-3.31	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41196703

Analogs

41196705
71163050
71163051
71163052
41196568

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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)	4.19	8.21	-34.88	2	2	1	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	7.28	-3.93	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41196705

Analogs

71163050
71163051
71163052
41196568
41196570

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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)	4.19	8.01	-33.43	2	2	1	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	7.11	-3.83	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41196912

Analogs

41196914

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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	8.47	-35.73	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.62	-4.53	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41196914

Analogs

41196912

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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	8.43	-35.04	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.75	-3.61	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41197009

Analogs

41197011
71163054
71163055
71163056
41196895

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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	8.15	-30.49	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.79	-2.5	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

41197011

Analogs

41196895
41196897
41196899
41197009

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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	8.29	-30.86	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	7.21	-4.75	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

41197208

Analogs

41197210
41197479
41197481

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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)	4.58	8.26	-36.11	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	7.42	-3.9	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41197210

Analogs

41197479
41197481
41197208

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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)	4.58	8.22	-35.45	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	7.55	-3.02	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41197305

Analogs

41197307
71163058
71163059
71163060
41197188

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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)	5.03	8.08	-31.06	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	6.88	-4.08	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

41197307

Analogs

71163058
71163059
71163060
41197188
41197190

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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)	5.03	8.08	-31.1	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	7.22	-3.98	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

41197479

Analogs

41197481
41197208
41197210

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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)	5.25	8.83	-35.87	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	8.11	-2.41	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

41197481

Analogs

41197208
41197210
41197479

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	5.25	9	-34.6	2	2	1	29	295.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	8.01	-3.29	1	2	0	25	294.508	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520545
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 = 520545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520545&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": "520545"        

    });
</script>

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