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)	2.70	7.84	-9.82	1	5	0	56	313.332	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.31	-35.71	2	5	1	58	314.34	5	↓ MOL2 SDF SMILES Flexibase

3830569

Analogs

4554508
4554509
4554510
4554511
1169

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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)	-2.42	-3.38	-49.41	1	6	-1	90	198.154	2	↓ MOL2 SDF SMILES Flexibase

13523014

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)	2.78	7.12	-37.96	2	3	1	37	263.405	3	↓ MOL2 SDF SMILES Flexibase

1851916

Analogs

6398

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And 10 More

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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	9.77	-36.47	1	3	1	43	224.287	1	↓ MOL2 SDF SMILES Flexibase

4533917

Analogs

5765073
4533914
4533915

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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)	-2.00	-7.6	-58.4	5	7	1	111	242.255	2	↓ MOL2 SDF SMILES Flexibase

57195

Analogs

4533914
4533915
5765073

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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)	-2.00	-8.04	-58.77	5	7	1	111	242.255	2	↓ MOL2 SDF SMILES Flexibase

4533915

Analogs

4533917
5765073
4533914
57195

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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)	-2.00	-7.88	-56.77	5	7	1	111	242.255	2	↓ MOL2 SDF SMILES Flexibase

4533914

Analogs

4533915
4533917
5765073
57195

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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)	-2.00	-7.75	-56.36	5	7	1	111	242.255	2	↓ MOL2 SDF SMILES Flexibase

1663859

Analogs

34384937
34434918
34981563
36450823
36677877

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Popular Name: DNC011848 DNC011848

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And 2 More

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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)	2.82	-0.24	-34.77	1	3	1	16	235.351	4	↓ MOL2 SDF SMILES Flexibase

22034381

Analogs

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Popular Name: Lidoflazine Lidoflazine

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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)	5.33	15.19	-49.33	2	4	1	37	492.634	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	12.89	-12.84	1	4	0	36	491.626	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.03	-14.25	1	4	0	45	231.299	2	↓ MOL2 SDF SMILES Flexibase

2568036

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And 37 More

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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)	1.75	4.42	-23.48	1	9	0	121	314.257	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	1.83	-52.95	0	9	-1	127	313.249	4	↓ MOL2 SDF SMILES Flexibase

3918428

Analogs

11680893
11680896
537882

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Popular Name: LASOFOXIFENE LASOFOXIFENE

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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)	6.07	0.19	-37.23	2	3	1	33	414.569	6	↓ MOL2 SDF SMILES Flexibase

11680896

Analogs

537882
3918428

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Popular Name: Lasofoxifene Lasofoxifene

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Vendors

Tractus
- TRA0034410

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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)	6.07	0.28	-36.68	2	3	1	34	414.569	6	↓ MOL2 SDF SMILES Flexibase

11680893

Analogs

11680896
537882
3918428

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Popular Name: Lasofoxifene Lasofoxifene

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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)	6.07	0.28	-36.71	2	3	1	34	414.569	6	↓ MOL2 SDF SMILES Flexibase

537882

Analogs

3918428
11680893
11680896

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Popular Name: Lasofoxifene Lasofoxifene

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Tractus
- TRA0034410

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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)	6.07	0.19	-36.52	2	3	1	33	414.569	6	↓ MOL2 SDF SMILES Flexibase

26664404

Analogs

44407283
44407286

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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)	3.48	8.87	-44.51	3	2	1	33	245.39	6	↓ MOL2 SDF SMILES Flexibase

26664399

Analogs

44407283
44407286

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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)	3.48	8.94	-39.39	3	2	1	33	245.39	6	↓ MOL2 SDF SMILES Flexibase

3911

Analogs

57278

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And 23 More

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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)	3.11	3.38	-54.79	5	4	1	77	302.394	7	↓ MOL2 SDF SMILES Flexibase

57278

Analogs

3911

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And 26 More

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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)	3.11	3.38	-54.72	5	4	1	77	302.394	7	↓ MOL2 SDF SMILES Flexibase

5046

Analogs

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Popular Name: CNS-1102 CNS-1102

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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	12.3	-25.65	3	3	1	41	304.417	5	↓ MOL2 SDF SMILES Flexibase

3875283

Analogs

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Popular Name: Voglibose Voglibose

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And 4 More

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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)	-3.98	-15.71	-34.21	9	8	1	158	268.286	5	↓ MOL2 SDF SMILES Flexibase

3875281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Voglibose Voglibose

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And 4 More

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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)	-3.98	-15.06	-35.68	9	8	1	158	268.286	5	↓ MOL2 SDF SMILES Flexibase

19632644

Analogs

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Popular Name: Zoledronic Acid Zoledronic Acid

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And 49 More

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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)	-3.12	-2.4	-165.36	3	9	-2	163	270.074	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.12	-1.74	-366.18	1	9	-4	164	268.058	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.12	-3.45	-71.58	4	9	-1	160	271.082	4	↓ MOL2 SDF SMILES Flexibase

19795629

Analogs

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Popular Name: DNC014862 DNC014862

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Vendors

Chembo Pharma
- KB-196304

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)	3.20	7.23	-133.03	0	5	-2	80	290.278	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	6.12	-69.86	1	5	-1	78	291.286	2	↓ MOL2 SDF SMILES Flexibase

20330769

Analogs

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And 36 More

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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)	-2.23	-3.55	-231.08	2	8	-3	157	280.089	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.23	-2.31	-381.96	1	8	-4	159	279.081	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.23	-4.53	-107.38	3	8	-2	154	281.097	4	↓ MOL2 SDF SMILES Flexibase

3785159

Analogs

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Popular Name: DNC003652 DNC003652

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Vendors

Sigma Aldrich (Building Blocks)
- D206|SIGMA

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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)	3.42	9.88	-41.85	1	2	1	28	229.347	3	↓ MOL2 SDF SMILES Flexibase

26658844

Analogs

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Vendors

Enamine BB Make on Demand
- BBV-34212185

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)	-0.67	1.5	-32.73	5	4	1	79	171.249	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.54	1.45	-33.39	5	4	1	77	171.249	3	↓ MOL2 SDF SMILES Flexibase

14827287

Analogs

5157081

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Ambinter
- Amb10845372

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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)	-3.61	-10.86	-37.53	8	6	1	129	194.207	1	↓ MOL2 SDF SMILES Flexibase

14827288

Analogs

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Ambinter
- Amb10845372

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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)	-3.61	-11.71	-41.66	8	6	1	129	194.207	1	↓ MOL2 SDF SMILES Flexibase

36243084

Analogs

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Ambinter
- Amb10845372

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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)	-3.61	-10.09	-46.87	8	6	1	129	194.207	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.61	-10.47	-6.02	7	6	0	127	193.199	1	↓ MOL2 SDF SMILES Flexibase

36243082

Analogs

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Ambinter
- Amb10845372

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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)	-3.61	-10.55	-43.17	8	6	1	129	194.207	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.61	-11.15	-5.8	7	6	0	127	193.199	1	↓ MOL2 SDF SMILES Flexibase

26664371

Analogs

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And 3 More

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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)	2.04	3.79	-37.59	1	4	1	39	228.703	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	1.24	-5.87	0	4	0	38	227.695	4	↓ MOL2 SDF SMILES Flexibase

3812144

Analogs

34026476
34026477

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Popular Name: Atrasentan Atrasentan

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Vendors

BOC Sciences BB
- 173937-91-2

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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)	5.64	1.68	-51.98	1	8	0	92	510.631	12	↓ MOL2 SDF SMILES Flexibase

4228237

Analogs

13513942
13513943
13513944
13513946
4228235

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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)	-2.00	-10.32	-128.76	7	13	-2	217	443.42	9	↓ MOL2 SDF SMILES Flexibase

4228235

Analogs

4228237
13513942
13513943
13513944
13513946

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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)	-2.00	-10.22	-128.69	7	13	-2	217	443.42	9	↓ MOL2 SDF SMILES Flexibase

3812168

Analogs

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Popular Name: LY-333531 LY-333531

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And 4 More

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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	0.01	-62.92	2	7	1	73	469.565	2	↓ MOL2 SDF SMILES Flexibase

26641882

Analogs

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Vendors

Chembo Pharma
- KB-246261

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)	2.93	6.36	-52.43	2	6	1	79	385.185	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.94	-6.92	1	6	0	74	384.177	2	↓ MOL2 SDF SMILES Flexibase

2047221

Analogs

5274083
6358617
6358750

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Popular Name: Val-Trp Val-Trp

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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)	-0.86	4.96	-66.74	5	6	0	113	303.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	4.71	-53.41	4	6	-1	111	302.354	6	↓ MOL2 SDF SMILES Flexibase

119480

Analogs

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And 4 More

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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)	-0.24	7.74	-42.6	1	4	1	45	209.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	7.23	-11.3	0	4	0	44	208.261	3	↓ MOL2 SDF SMILES Flexibase

26640858

Analogs

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And 1 More

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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)	3.06	9.96	-54.51	1	5	-1	86	414.89	7	↓ MOL2 SDF SMILES Flexibase

26640862

Analogs

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And 1 More

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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)	3.06	10.01	-45.5	1	5	-1	86	414.89	7	↓ MOL2 SDF SMILES Flexibase

3832073

Analogs

31555252

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Vendors

Tractus
- TRA0041143

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)	4.06	10.42	-12.17	1	4	0	51	365.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	8.97	-41.42	2	4	1	52	366.803	3	↓ MOL2 SDF SMILES Flexibase

34016620

Analogs

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Popular Name: B581 B581

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Vendors

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.35	7.28	-68.22	6	7	124	470.705	16	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	8.42	-109.32	7	7	126	470.705	16	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	7.44	-75.79	6	7	121	470.705	16	↓ MOL2 SDF SMILES Flexibase

12505286

Analogs

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Popular Name:

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And 12 More

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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)	3.26	8.99	-43.28	3	4	1	46	310.421	4	↓ MOL2 SDF SMILES Flexibase

3806104

Analogs

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Popular Name: Tirofiban Tirofiban

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Vendors

And 17 More

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)	1.98	8.66	-69.9	3	7	0	112	440.606	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.41	-48.25	4	8	0	131	442.475	6	↓ MOL2 SDF SMILES Flexibase

1490484

Analogs

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And 2 More

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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)	3.78	0.27	-63.3	1	6	-1	87	473.332	8	↓ MOL2 SDF SMILES Flexibase

7578

Analogs

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Vendors

Aldrich CPR
- PH005361|ALDRICH

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)	3.97	1.43	-36.53	2	2	1	20	265.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = chembl12_10
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 'chembl12\\_10' 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=chembl12_10&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": "chembl12_10"        

    });
</script>