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)	1.88	3.05	-40.14	4	6	1	86	348.876	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	0.93	-12.01	3	6	0	85	347.868	6	↓ MOL2 SDF SMILES Flexibase

35634614

Analogs

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)	1.37	2.94	-40.99	3	5	1	71	313.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	0.93	-10.76	2	5	0	70	312.435	6	↓ MOL2 SDF SMILES Flexibase

35634615

Analogs

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)	1.37	2.34	-44.8	3	5	1	71	313.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	0.11	-9.92	2	5	0	70	312.435	6	↓ MOL2 SDF SMILES Flexibase

35634616

Analogs

43412614
43412616
44678984
44678985
44678986

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)	1.34	2.93	-39.99	3	5	1	71	313.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	0.82	-10.1	2	5	0	70	312.435	6	↓ MOL2 SDF SMILES Flexibase

35634617

Analogs

43412614
43412616
44678984
44678985
44678986

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)	1.34	3.07	-41.05	3	5	1	71	313.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.03	-9.12	2	5	0	70	312.435	6	↓ MOL2 SDF SMILES Flexibase

19991404

Analogs

37052672
37052673
37053365
37053366
37053463

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)	1.25	3.62	-41.89	4	5	1	77	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.38	-12.34	3	5	0	75	297.424	5	↓ MOL2 SDF SMILES Flexibase

19991408

Analogs

37052672
37052673
37053365
37053366
37053463

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)	1.25	3.32	-45.52	4	5	1	77	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	0.94	-10.14	3	5	0	75	297.424	5	↓ MOL2 SDF SMILES Flexibase

19992342

Analogs

43411102
44686302
44686304

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)	1.38	3.25	-44.21	4	5	1	77	302.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	0.96	-11.33	3	5	0	75	301.387	5	↓ MOL2 SDF SMILES Flexibase

19992345

Analogs

43411102
44686302
44686304

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)	1.38	3.57	-43.96	4	5	1	77	302.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.24	-10.79	3	5	0	75	301.387	5	↓ MOL2 SDF SMILES Flexibase

19992644

Analogs

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)	2.27	3.4	-43.26	4	5	1	77	332.877	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	1.02	-11.45	3	5	0	75	331.869	5	↓ MOL2 SDF SMILES Flexibase

19992647

Analogs

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)	2.27	3.78	-45.92	4	5	1	77	332.877	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	1.45	-11.04	3	5	0	75	331.869	5	↓ MOL2 SDF SMILES Flexibase

19996157

Analogs

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)	1.48	2.74	-39.51	4	5	1	77	318.85	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	0.46	-12.77	3	5	0	75	317.842	5	↓ MOL2 SDF SMILES Flexibase

19996159

Analogs

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)	1.48	2.6	-41.95	4	5	1	77	318.85	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	0.27	-12.17	3	5	0	75	317.842	5	↓ MOL2 SDF SMILES Flexibase

19998489

Analogs

44686424
44686426

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)	2.04	4.07	-41.27	4	5	1	77	312.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	1.84	-12.4	3	5	0	75	311.451	5	↓ MOL2 SDF SMILES Flexibase

19998491

Analogs

44686424
44686426

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)	2.04	3.95	-44.27	4	5	1	77	312.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	1.62	-11.57	3	5	0	75	311.451	5	↓ MOL2 SDF SMILES Flexibase

20000680

Analogs

43411106
44686333
44686336

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)	1.89	3.29	-42.35	4	5	1	77	318.85	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	1	-10.65	3	5	0	75	317.842	5	↓ MOL2 SDF SMILES Flexibase

20000683

Analogs

43411106
44686333
44686336

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)	1.89	3.09	-44.36	4	5	1	77	318.85	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	0.73	-8.99	3	5	0	75	317.842	5	↓ MOL2 SDF SMILES Flexibase

20002448

Analogs

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)	1.70	5.18	-49.32	2	5	1	68	311.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.83	-12.78	1	5	0	66	310.419	6	↓ MOL2 SDF SMILES Flexibase

20002451

Analogs

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)	1.70	4.76	-51.65	2	5	1	68	311.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.39	-13.32	1	5	0	66	310.419	6	↓ MOL2 SDF SMILES Flexibase

20004926

Analogs

44686383
44686385

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)	1.27	2.15	-42.08	4	6	1	86	314.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	-0.14	-11.95	3	6	0	85	313.423	6	↓ MOL2 SDF SMILES Flexibase

20004929

Analogs

44686383
44686385

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)	1.27	1.95	-44.34	4	6	1	86	314.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	-0.42	-10.34	3	6	0	85	313.423	6	↓ MOL2 SDF SMILES Flexibase

58341128

Analogs

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)	2.51	8.79	-99.99	2	6	2	55	385.574	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.29	-32.64	1	6	1	54	384.566	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.44	-7.91	0	6	0	53	383.558	10	↓ MOL2 SDF SMILES Flexibase

58341129

Analogs

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)	2.51	8.14	-100.54	2	6	2	55	385.574	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.89	-47.66	1	6	1	54	384.566	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.68	-41.48	1	6	1	54	384.566	10	↓ MOL2 SDF SMILES Flexibase

37336302

Analogs

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)	1.66	3.58	-38.51	3	5	1	63	298.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	1.48	-10.12	2	5	0	61	297.424	6	↓ MOL2 SDF SMILES Flexibase

37336304

Analogs

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)	1.66	2.98	-42.18	3	5	1	63	298.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	0.64	-9.23	2	5	0	61	297.424	6	↓ MOL2 SDF SMILES Flexibase

37382516

Analogs

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)	3.35	5.55	-39.7	2	4	1	51	427.182	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	3.2	-7.21	1	4	0	49	426.174	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.19	-35.17	1	4	0	53	426.174	5	↓ MOL2 SDF SMILES Flexibase

37382520

Analogs

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)	3.35	6.3	-38.44	2	4	1	51	427.182	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	4.26	-6.71	1	4	0	49	426.174	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.76	-29.95	1	4	0	53	426.174	5	↓ MOL2 SDF SMILES Flexibase

37382524

Analogs

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)	2.79	5.78	-36.91	2	4	1	51	384.266	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.67	-7.52	1	4	0	49	383.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.37	-28.36	1	4	0	53	383.258	5	↓ MOL2 SDF SMILES Flexibase

37382528

Analogs

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)	2.79	5.92	-38.43	2	4	1	51	384.266	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.88	-6.22	1	4	0	49	383.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.38	-28.21	1	4	0	53	383.258	5	↓ MOL2 SDF SMILES Flexibase

37382533

Analogs

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)	3.22	5.46	-37.01	2	4	1	51	382.731	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	3.34	-7.27	1	4	0	49	381.723	5	↓ MOL2 SDF SMILES Flexibase

37382537

Analogs

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)	3.22	5.6	-38.43	2	4	1	51	382.731	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	3.56	-6.18	1	4	0	49	381.723	5	↓ MOL2 SDF SMILES Flexibase

37382541

Analogs

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)	3.82	6.62	-36.34	2	4	1	51	417.176	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.29	-26.33	1	4	0	53	416.168	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	4.51	-6.5	1	4	0	49	416.168	5	↓ MOL2 SDF SMILES Flexibase

37382546

Analogs

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)	3.82	6.77	-37.53	2	4	1	51	417.176	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.31	-26.95	1	4	0	53	416.168	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	4.73	-5.39	1	4	0	49	416.168	5	↓ MOL2 SDF SMILES Flexibase

37382551

Analogs

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)	2.60	4.75	-42.06	2	5	1	60	378.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	2.64	-10.43	1	5	0	59	377.304	6	↓ MOL2 SDF SMILES Flexibase

37382555

Analogs

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)	2.60	4.89	-42.64	2	5	1	60	378.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	2.85	-9.6	1	5	0	59	377.304	6	↓ MOL2 SDF SMILES Flexibase

37382559

Analogs

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)	2.59	5.4	-40.02	2	4	1	51	348.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	3.3	-9.14	1	4	0	49	347.278	5	↓ MOL2 SDF SMILES Flexibase

37382563

Analogs

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)	2.59	5.54	-40.84	2	4	1	51	348.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	3.5	-8.16	1	4	0	49	347.278	5	↓ MOL2 SDF SMILES Flexibase

37382566

Analogs

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)	2.99	5.97	-39.76	2	4	1	51	362.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	3.86	-8.19	1	4	0	49	361.305	5	↓ MOL2 SDF SMILES Flexibase

37382571

Analogs

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)	2.99	6.1	-40.83	2	4	1	51	362.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.06	-7.18	1	4	0	49	361.305	5	↓ MOL2 SDF SMILES Flexibase

37382575

Analogs

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)	2.56	5.53	-36.92	2	4	1	51	348.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	3.4	-9.36	1	4	0	49	347.278	5	↓ MOL2 SDF SMILES Flexibase

37382579

Analogs

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)	2.56	5.68	-37.74	2	4	1	51	348.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	3.64	-8.32	1	4	0	49	347.278	5	↓ MOL2 SDF SMILES Flexibase

37382583

Analogs

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)	2.60	4.54	-44.74	2	5	1	60	378.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	2.23	-10.27	1	5	0	59	377.304	6	↓ MOL2 SDF SMILES Flexibase

37382587

Analogs

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)	2.60	5.35	-41.76	2	5	1	60	378.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.31	-10.23	1	5	0	59	377.304	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 309
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 = 309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309&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": "309"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations