ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

318058

Analogs

39119563

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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	1.37	-16.31	4	4	0	71	175.191	1	↓ MOL2 SDF SMILES Flexibase

4674334

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)	2.39	4.72	-7.56	1	3	0	46	206.632	2	↓ MOL2 SDF SMILES Flexibase

18161766

Analogs

31885610

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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)	2.52	4.82	-7.57	1	3	0	46	251.083	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.52	4.77	-7.5	1	3	0	46	251.083	2	↓ MOL2 SDF SMILES Flexibase

18254894

Analogs

26513538
34956902
34963109

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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)	1.77	3.45	-8.5	1	4	0	55	202.213	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.77	3.51	-8.75	1	4	0	55	202.213	3	↓ MOL2 SDF SMILES Flexibase

1793726

Analogs

4227183
34974199

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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)	2.25	2.06	-8.6	0	3	0	35	194.23	5	↓ MOL2 SDF SMILES Flexibase

4716367

Analogs

8701126
34956919

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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)	2.16	4.88	-8.02	1	3	0	46	186.214	2	↓ MOL2 SDF SMILES Flexibase

17878161

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)	1.36	3.42	-11.32	1	5	0	64	232.239	4	↓ MOL2 SDF SMILES Flexibase

96536

Analogs

4227193
4227194
4227195
4227199
4227221

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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)	2.11	2.26	-8.75	0	3	0	35	194.23	4	↓ MOL2 SDF SMILES Flexibase

2573374

Analogs

4227254
4227257
4227266
36765375

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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)	2.81	2.18	-8.5	0	3	0	35	208.257	6	↓ MOL2 SDF SMILES Flexibase

78254

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)	2.41	-0.65	-7.79	1	3	0	47	245.072	3	↓ MOL2 SDF SMILES Flexibase

1792315

Analogs

3887679
4227257
36765375

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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)	3.19	2.19	-9.9	0	3	0	35	222.284	7	↓ MOL2 SDF SMILES Flexibase

1695179

Analogs

39235409
39235410

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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	2.06	-6.69	0	2	0	26	178.231	4	↓ MOL2 SDF SMILES Flexibase

78257

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)	2.13	1.99	-10.28	0	3	0	35	194.23	5	↓ MOL2 SDF SMILES Flexibase

59446

Analogs

732131
732136
732137
732139
732153

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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)	3.05	8.89	-9.4	0	3	0	35	248.285	3	↓ MOL2 SDF SMILES Flexibase

35840

Analogs

36765375

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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)	2.50	2.39	-8.46	0	3	0	35	208.257	5	↓ MOL2 SDF SMILES Flexibase

2576199

Analogs

34958921
39298578

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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)	2.64	1.71	-8.99	0	2	0	26	164.204	4	↓ MOL2 SDF SMILES Flexibase

442816

Analogs

4227193
4227195
4227199
4227221
4227224

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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)	2.49	2.27	-10.11	0	3	0	35	208.257	5	↓ MOL2 SDF SMILES Flexibase

162811

Analogs

32108262

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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)	2.52	1.94	-7.55	0	2	0	26	164.204	3	↓ MOL2 SDF SMILES Flexibase

54240

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)	0.52	1.65	-14.9	2	4	0	69	179.175	4	↓ MOL2 SDF SMILES Flexibase

2576200

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)	2.88	2.05	-8.83	0	2	0	26	178.231	4	↓ MOL2 SDF SMILES Flexibase

2387675

Analogs

2570485
5793749
34974199

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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)	2.63	2.07	-9.94	0	3	0	35	208.257	6	↓ MOL2 SDF SMILES Flexibase

2387683

Analogs

159451

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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)	2.48	1.25	-5.76	0	1	0	17	154.234	2	↓ MOL2 SDF SMILES Flexibase

2387647

Analogs

34345308
34875404
36519427
36883133

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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)	2.25	1.72	-9.12	0	2	0	26	164.204	3	↓ MOL2 SDF SMILES Flexibase

2750639

Analogs

36883133

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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)	2.61	1.96	-9.39	0	2	0	26	178.231	3	↓ MOL2 SDF SMILES Flexibase

126157

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)	2.31	4.61	-6.4	2	2	0	39	194.234	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	4.67	-33.3	1	2	-1	36	193.226	1	↓ MOL2 SDF SMILES Flexibase

18228565

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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)	2.78	5.47	-7.28	2	2	0	39	210.689	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	5.22	-27.54	3	2	1	40	211.697	1	↓ MOL2 SDF SMILES Flexibase

128387

Analogs

1520196

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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)	2.93	5.16	-5.59	2	2	0	39	255.14	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	5.52	-30.42	3	2	1	40	256.148	1	↓ MOL2 SDF SMILES Flexibase

87972

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)	3.43	-1.42	-6.39	2	2	0	38	245.134	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	-1.36	-27.64	3	2	1	40	246.142	1	↓ MOL2 SDF SMILES Flexibase

38083

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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)	2.60	5.22	-6.75	2	2	0	39	190.271	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.28	-37.29	1	2	-1	36	189.263	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	5.57	-28.4	3	2	1	40	191.279	1	↓ MOL2 SDF SMILES Flexibase

35820

Analogs

1509225

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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)	2.97	-0.47	-6.14	2	2	0	39	204.298	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	-0.58	-28	3	2	1	40	205.306	1	↓ MOL2 SDF SMILES Flexibase

3877612

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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)	3.62	6.26	-4.61	2	2	0	39	234.368	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.49	-27.22	3	2	1	40	235.376	1	↓ MOL2 SDF SMILES Flexibase

2576717

Analogs

39331976

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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)	2.15	4.43	-6.79	2	2	0	39	196.3	1	↓ MOL2 SDF SMILES Flexibase

107756

Analogs

26479904
39284523

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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)	0.77	2.07	-8.12	2	4	0	65	172.209	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	2.34	-33.39	3	4	1	66	173.217	2	↓ MOL2 SDF SMILES Flexibase

4036705

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	8750	0.71	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80387	Z80387	PC-12 (Adrenal Phaeochromacytoma Cells)	8750	0.71	Functional ≤ 10μM

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)	1.71	3.34	-7.22	2	2	0	39	154.238	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	3.73	-28.1	3	2	1	40	155.246	0	↓ MOL2 SDF SMILES Flexibase

16951622

Analogs

17159881
22173468
22173470
36459453
36459454

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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)	2.19	3.95	-6.92	2	2	0	39	168.265	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.34	-28.38	3	2	1	40	169.273	0	↓ MOL2 SDF SMILES Flexibase

17159881

Analogs

22173468
22173470
36459453
36459454
16951622

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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)	2.19	3.95	-6.9	2	2	0	39	168.265	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.34	-28.41	3	2	1	40	169.273	0	↓ MOL2 SDF SMILES Flexibase

35866

Analogs

25489361

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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)	0.37	1.3	-10.73	2	4	0	59	185.252	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	1.56	-34.15	3	4	1	60	186.26	1	↓ MOL2 SDF SMILES Flexibase

54241

Analogs

6605178
6605738
6605743

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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)	0.11	1.4	-17.75	2	5	0	79	209.201	5	↓ MOL2 SDF SMILES Flexibase

35778

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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)	4.04	1.84	-7.33	0	3	0	35	276.719	5	↓ MOL2 SDF SMILES Flexibase

2573199

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35791

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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	1.75	-7.29	0	3	0	35	311.164	5	↓ MOL2 SDF SMILES Flexibase

35791

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2573199

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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	1.75	-9.83	0	3	0	35	345.609	5	↓ MOL2 SDF SMILES Flexibase

35794

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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)	4.13	1.31	-7.86	0	3	0	35	321.17	5	↓ MOL2 SDF SMILES Flexibase

372214

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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)	5.38	3.08	-10.04	0	3	0	35	332.827	6	↓ MOL2 SDF SMILES Flexibase

2105555

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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)	5.65	-0.04	-9.61	0	3	0	35	478.962	5	↓ MOL2 SDF SMILES Flexibase

1002863

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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)	3.40	2.01	-8.97	0	4	0	44	272.3	6	↓ MOL2 SDF SMILES Flexibase

4237599

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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)	4.17	1.23	-7.27	0	3	0	35	321.17	5	↓ MOL2 SDF SMILES Flexibase

380802

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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)	0.33	2.59	-8.77	0	3	0	35	124.143	1	↓ MOL2 SDF SMILES Flexibase

2027916

Analogs

35760

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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)	6.47	1.52	-8.44	0	3	0	35	414.499	5	↓ MOL2 SDF SMILES Flexibase

35788

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349894
5794180
6359372

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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)	3.76	2.4	-7.55	0	3	0	35	256.301	5	↓ MOL2 SDF SMILES Flexibase

35786

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35760

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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)	4.02	1.85	-10.5	0	3	0	35	276.719	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = zelinskybb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'zelinskybb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=zelinskybb&filter.purchasability=purchasable

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', {
        "catalog.name": "zelinskybb"        

    });
</script>

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