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)	3.36	1.45	-16.96	3	6	0	118	313.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	3.76	-112.86	2	6	-2	121	312.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	3.61	-20.31	1	6	0	124	311.269	4	↓ MOL2 SDF SMILES Flexibase

35806151

Analogs

35806146
35806148

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Vendors

Pharmeks
- PHAR048768
Mcule Make-on-demand
- MCULE-8414563765

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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)	0.76	5.74	-68.89	5	9	0	169	491.581	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.42	-52.45	4	9	-1	167	490.573	8	↓ MOL2 SDF SMILES Flexibase

35806148

Analogs

35806151
35806146
9233576
17161944

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Vendors

Pharmeks
- PHAR048768
Mcule Make-on-demand
- MCULE-8414563765

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)	0.76	6.34	-70.4	5	9	0	169	491.581	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	6.02	-55.45	4	9	-1	167	490.573	8	↓ MOL2 SDF SMILES Flexibase

35806146

Analogs

35806148
35806151
9233576
17161944
17161948

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Vendors

Pharmeks
- PHAR048768
Mcule Make-on-demand
- MCULE-8414563765

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)	0.76	5.98	-68.97	5	9	0	169	491.581	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.66	-52.27	4	9	-1	167	490.573	8	↓ MOL2 SDF SMILES Flexibase

19897255

Analogs

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None

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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)	2.79	5.45	-63.47	1	10	1	124	440.432	5	↓ MOL2 SDF SMILES Flexibase

6494597

Analogs

3957106

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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)	2.43	6.57	-64.52	0	4	-1	54	254.265	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.56	-17.57	1	4	0	51	255.273	1	↓ MOL2 SDF SMILES Flexibase

895630

Analogs

345846
345847

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Popular Name: Reticuline Reticuline

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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)	2.38	-0.87	-50.63	3	5	1	63	330.404	4	↓ MOL2 SDF SMILES Flexibase

3872132

Analogs

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Popular Name: DEMECOLCINE DEMECOLCINE

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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)	1.74	8.25	-51.65	2	6	1	71	372.441	5	↓ MOL2 SDF SMILES Flexibase

1715843

Analogs

5082116
12726401

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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	11.19	-40.66	2	4	1	47	339.459	3	↓ MOL2 SDF SMILES Flexibase

5082116

Analogs

12726401
1715843

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Popular Name: methyl methyl

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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	1.15	-39.3	2	4	1	46	339.459	3	↓ MOL2 SDF SMILES Flexibase

4082310

Analogs

4082309

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Vendors

eMolecules
- 35780511
- 26424495
IBScreen NP
- STOCK1N-54755

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)	4.13	2.35	-37.72	1	4	1	39	318.437	6	↓ MOL2 SDF SMILES Flexibase

4082309

Analogs

4082310

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eMolecules
- 35780511
- 26424495
IBScreen NP
- STOCK1N-54755

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)	4.13	2.17	-37.05	1	4	1	39	318.437	6	↓ MOL2 SDF SMILES Flexibase

63503476

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)	0.76	5.68	-54.38	4	9	-1	167	490.573	8	↓ MOL2 SDF SMILES Flexibase

5359888

Analogs

7041604
7041622
7041634
4451747

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Ambinter
- Amb16200028

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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)	2.02	-5.39	-40.55	5	3	1	68	306.47	0	↓ MOL2 SDF SMILES Flexibase

5356829

Analogs

7041604
7041622
7041634
4451747

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Vendors

Ambinter
- Amb16200028

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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)	2.02	-5.14	-40.32	5	3	1	68	306.47	0	↓ MOL2 SDF SMILES Flexibase

5359847

Analogs

7041604
7041622
7041634
4451747

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Ambinter
- Amb16200028

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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)	2.02	-5.54	-41.6	5	3	1	68	306.47	0	↓ MOL2 SDF SMILES Flexibase

5356791

Analogs

7041604
7041622
7041634
4451747

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Vendors

Ambinter
- Amb16200028

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)	2.02	-5.51	-41.69	5	3	1	68	306.47	0	↓ MOL2 SDF SMILES Flexibase

338132

Analogs

519823
519824
1704333

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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)	3.18	0.2	-44.11	2	3	1	33	282.363	1	↓ MOL2 SDF SMILES Flexibase

338130

Analogs

519823
519824

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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)	3.18	0.22	-44.13	2	3	1	33	282.363	1	↓ MOL2 SDF SMILES Flexibase

689654

Analogs

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None

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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	2.55	-53.76	0	7	-1	98	355.322	5	↓ MOL2 SDF SMILES Flexibase

4649679

Analogs

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And 16 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)	2.24	7.67	-20.65	2	6	0	93	372.417	10	↓ MOL2 SDF SMILES Flexibase

14684899

Analogs

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Vendors

eMolecules
- 32232002

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)	1.47	1.65	-10.63	1	5	0	61	235.239	3	↓ MOL2 SDF SMILES Flexibase

4104878

Analogs

4104875
4104876
4104877

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None

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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)	3.94	4.11	-12.78	0	4	0	60	384.516	5	↓ MOL2 SDF SMILES Flexibase

4104877

Analogs

4104878
4104875
4104876

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None

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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)	3.94	4.14	-12.83	0	4	0	60	384.516	5	↓ MOL2 SDF SMILES Flexibase

4104876

Analogs

4104877
4104878
4104875

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None

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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)	3.94	4.03	-13.31	0	4	0	60	384.516	5	↓ MOL2 SDF SMILES Flexibase

4104875

Analogs

4104876
4104877
4104878

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None

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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)	3.94	4.2	-12.95	0	4	0	60	384.516	5	↓ MOL2 SDF SMILES Flexibase

4104862

Analogs

4831430
4831431
4831432
4831433

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Popular Name: methyl methyl

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Vendors

Ambinter
- Amb2614049

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)	4.09	4.36	-11.91	0	5	0	69	390.52	4	↓ MOL2 SDF SMILES Flexibase

4104861

Analogs

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Popular Name: methyl methyl

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None

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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	0.56	-16.44	1	6	0	85	406.519	4	↓ MOL2 SDF SMILES Flexibase

3872206

Analogs

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Popular Name: Damnacanthal Damnacanthal

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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)	3.34	6.33	-10.56	1	5	0	81	282.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.35	-49.07	0	5	-1	84	281.243	2	↓ MOL2 SDF SMILES Flexibase

2048856

Analogs

2145005
2145007
1531872

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Popular Name: Pterocarpin Pterocarpin

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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)	3.13	5.29	-8.26	0	5	0	46	298.294	1	↓ MOL2 SDF SMILES Flexibase

338268

Analogs

5724659

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None

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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)	5.16	8.35	-7.22	1	2	0	33	264.324	2	↓ MOL2 SDF SMILES Flexibase

3881689

Analogs

4098179
4363691
5223946
5534515
5534601

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Popular Name: Santonin Santonin

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And 16 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)	1.31	7.89	-15.44	0	3	0	43	246.306	0	↓ MOL2 SDF SMILES Flexibase

14817799

Analogs

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eMolecules
- 29371801

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)	2.31	2.33	-11.39	1	4	0	56	222.24	4	↓ MOL2 SDF SMILES Flexibase

14489309

Analogs

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Ambinter
- Amb16200058

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)	3.60	4.49	-6.67	2	2	0	36	197.237	0	↓ MOL2 SDF SMILES Flexibase

14757021

Analogs

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None

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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)	3.65	6.69	-11.57	0	6	0	67	326.304	3	↓ MOL2 SDF SMILES Flexibase

899902

Analogs

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Popular Name: Psoralidin Psoralidin

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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	-0.05	-10.98	2	5	0	83	336.343	2	↓ MOL2 SDF SMILES Flexibase

199418

Analogs

199427
199433
199438

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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)	2.38	0.33	-12.9	2	6	0	85	335.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.03	-25.37	3	6	1	86	336.408	5	↓ MOL2 SDF SMILES Flexibase

199427

Analogs

199433
199438
199418

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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)	2.38	1.18	-12.28	2	6	0	85	335.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.95	-26.88	3	6	1	86	336.408	5	↓ MOL2 SDF SMILES Flexibase

199433

Analogs

199438
199418

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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)	2.38	0.66	-11.77	2	6	0	85	335.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.88	-26.54	3	6	1	86	336.408	5	↓ MOL2 SDF SMILES Flexibase

199438

Analogs

199418

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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)	2.38	0.35	-12.74	2	6	0	85	335.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.15	-25.02	3	6	1	86	336.408	5	↓ MOL2 SDF SMILES Flexibase

4104720

Analogs

4104721
4104722
6617293
6617333
6617334

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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	3.15	-3.41	2	2	0	40	238.371	0	↓ MOL2 SDF SMILES Flexibase

4104722

Analogs

6617293
6617333
6617334
12153818
12153819

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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	3.13	-3.37	2	2	0	40	238.371	0	↓ MOL2 SDF SMILES Flexibase

4104719

Analogs

4104720
4104721
4104722
6617293
6617333

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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	2.95	-3.75	2	2	0	40	238.371	0	↓ MOL2 SDF SMILES Flexibase

4104721

Analogs

4104722
6617293
6617333
6617334
12153818

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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	2.68	-4.07	2	2	0	40	238.371	0	↓ MOL2 SDF SMILES Flexibase

689650

Analogs

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Vendors

None

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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	3.73	-18.24	0	6	0	74	392.407	4	↓ MOL2 SDF SMILES Flexibase

4104681

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And 8 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)	4.04	1.72	-12.15	1	5	0	65	348.782	6	↓ MOL2 SDF SMILES Flexibase

3894525

Analogs

4042308
4046859
4175546
4900751
16954456

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And 17 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)	3.92	2.32	-10	0	3	0	35	268.312	5	↓ MOL2 SDF SMILES Flexibase

4104678

Analogs

5239480
5239485
5954934
5954938
518554

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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)	-0.81	-10.43	-11.85	5	7	0	119	272.253	3	↓ MOL2 SDF SMILES Flexibase

4104677

Analogs

4104678
5239480
5239485
5954934
5954938

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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)	-0.81	-11.17	-10.25	5	7	0	119	272.253	3	↓ MOL2 SDF SMILES Flexibase

4104676

Analogs

4104677
4104678
5239480
5239485
5954934

Draw Identity 99% 90% 80% 70%

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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	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.81	-11.26	-10.63	5	7	0	119	272.253	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = specsnp-d
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 'specsnp-d' 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=specsnp-d&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": "specsnp-d"        

    });
</script>