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)	-0.24	0.25	-92.56	6	10	-1	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	1.2	-176.8	5	10	-2	191	442.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-2.17	-117.19	5	10	-2	187	442.424	2	↓ MOL2 SDF SMILES Flexibase

18210358

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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	0.59	-95.46	6	10	-1	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-1.58	-146.85	5	10	-2	187	442.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	-0.62	-247.57	4	10	-3	190	441.416	2	↓ MOL2 SDF SMILES Flexibase

18202167

Analogs

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Popular Name: Tetracycline Tetracycline

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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)	-0.69	0.03	-52.94	7	10	0	186	444.44	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-0.61	-112.68	5	10	-2	187	442.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	2.1	-172.87	5	10	-2	191	442.424	2	↓ MOL2 SDF SMILES Flexibase

21984166

Analogs

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Popular Name: Tetracycline Tetracycline

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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)	-0.69	-0.49	-62.02	7	10	0	186	444.44	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-1.06	-114.48	5	10	-2	187	442.424	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	1.6	-188.44	5	10	-2	191	442.424	2	↓ MOL2 SDF SMILES Flexibase

13719195

Analogs

9339994
11592622
11592623

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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)	-1.61	-2.42	-52.69	8	11	0	206	460.439	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.61	-3.75	-118.05	6	11	-2	208	458.423	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.34	-0.72	-152.03	7	11	-1	209	459.431	1	↓ MOL2 SDF SMILES Flexibase

18202350

Analogs

4879584

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Popular Name: Oxytetracycline Oxytetracycline

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And 22 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)	-1.16	-2.23	-94.38	7	11	-1	209	459.431	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.89	-4.35	-71.51	7	11	-1	205	459.431	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.34	-4.44	-70.79	7	11	-1	205	459.431	1	↓ MOL2 SDF SMILES Flexibase

13783193

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)	-1.16	-0.07	-66.25	7	11	0	209	459.431	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.61	-1.5	-23.92	7	11	0	205	459.431	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.34	-1.59	-73.05	7	11	-1	205	459.431	1	↓ MOL2 SDF SMILES Flexibase

34025923

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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)	-1.16	-0.1	-98.19	7	11	-1	209	459.431	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.61	-2.81	-62.86	7	11	-1	205	459.431	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.61	-1.81	-117.35	6	11	-2	208	458.423	2	↓ MOL2 SDF SMILES Flexibase

19701769

Analogs

36372561
36372564

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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)	0.26	-3.99	-50.32	6	10	-1	185	477.877	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.06	-0.42	-53.8	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	-3	-106.41	5	10	-2	188	476.869	2	↓ MOL2 SDF SMILES Flexibase

19144653

Analogs

22054932
35024403
35024487
36372561
36372564

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Vendors

Labotest
- LT00138166

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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)	0.39	1.31	-117.82	6	10	-1	188	477.877	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	-0.52	-120.87	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	0.79	-233.48	4	10	-3	190	475.861	2	↓ MOL2 SDF SMILES Flexibase

34800282

Analogs

38734506

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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)	0.39	0.69	-111.73	6	10	-1	188	477.877	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.74	-106.71	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	0.12	-234.75	4	10	-3	190	475.861	2	↓ MOL2 SDF SMILES Flexibase

21984014

Analogs

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Popular Name: Doxycycline Doxycycline

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.87	-1.65	-26.73	6	10	184	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	1.59	-100.24	6	10	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	-0.51	-71.63	5	10	187	442.424	2	↓ MOL2 SDF SMILES Flexibase

16052277

Analogs

16248873

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And 21 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)	-0.43	0.98	-89.55	6	10	-1	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.56	-4.34	-53.29	6	10	-1	185	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.61	-2.24	-69.99	6	10	-1	184	443.432	1	↓ MOL2 SDF SMILES Flexibase

16248871

Analogs

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Popular Name: Doxycycline Doxycycline

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.87	1.58	-25.31	6	10	184	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	1.69	-80.46	5	10	187	442.424	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	2.31	-51.6	7	10	186	444.44	2	↓ MOL2 SDF SMILES Flexibase

16248873

Analogs

19203888
4245687
4533484
11592654

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Popular Name: Doxycycline Doxycycline

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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)	-0.87	0.48	-58.85	6	10	-1	184	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	2	-117.68	6	10	-1	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.61	0.16	-71.58	6	10	-1	184	443.432	1	↓ MOL2 SDF SMILES Flexibase

5424275

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And 15 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)	1.36	2.01	-15.33	2	7	0	104	297.336	4	↓ MOL2 SDF SMILES Flexibase

57988506

Analogs

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Popular Name: physostigmine physostigmine

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Vendors

Molport BB
- MolPort-003-941-330

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

33971762

Analogs

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And 13 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)	1.90	-0.07	-7.08	1	5	0	48	275.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	2.61	-39.01	2	5	1	50	276.36	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	4.54	-76.78	3	5	2	51	277.368	2	↓ MOL2 SDF SMILES Flexibase

8215581

Analogs

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Vendors

BioSynth
- W-202286

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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

24492326

Analogs

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And 5 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)	-1.77	-3.12	-135.84	2	6	-2	113	168.041	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.45	-1.03	-138.28	1	6	-2	110	168.041	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.81	-1.29	-130.45	1	6	-2	110	168.041	4	↓ MOL2 SDF SMILES Flexibase

19795941

Analogs

35024421
1164

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Popular Name: CITRININ CITRININ

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And 6 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)	1.48	6.5	-159.38	0	5	-2	89	248.234	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.48	6.49	-157.53	0	5	-2	89	248.234	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	4.5	-54.79	1	5	-1	87	249.242	1	↓ MOL2 SDF SMILES Flexibase

5273964

Analogs

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Popular Name: triacsin c triacsin c

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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)	3.24	6.4	-6.75	1	4	0	54	207.277	8	↓ MOL2 SDF SMILES Flexibase

2022330

Analogs

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Popular Name: elaiomycin elaiomycin

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Vendors

Aldrich CPR
- PH005518|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)	3.21	3.05	-10.35	1	5	0	71	258.362	10	↓ MOL2 SDF SMILES Flexibase

2015170

Analogs

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Popular Name: elaiomycin elaiomycin

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Vendors

Aldrich CPR
- PH005518|ALDRICH

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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)	3.21	4.48	-9.96	1	5	0	71	258.362	10	↓ MOL2 SDF SMILES Flexibase

83923847

Analogs

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Popular Name: elaiomycin elaiomycin

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Vendors

Aldrich CPR
- PH005518|ALDRICH

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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)	3.21	4.49	-9.89	1	5	0	71	258.362	10	↓ MOL2 SDF SMILES Flexibase

83923845

Analogs

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Popular Name: elaiomycin elaiomycin

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Vendors

Aldrich CPR
- PH005518|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)	3.21	3.02	-10.33	1	5	0	71	258.362	10	↓ MOL2 SDF SMILES Flexibase

18275505

Analogs

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Popular Name: formycin formycin

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Vendors

American Custom Chemicals Corp.
- API0010090

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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	-6.92	-15.02	6	9	0	150	267.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.31	-11.19	-40.6	7	9	1	152	268.253	2	↓ MOL2 SDF SMILES Flexibase

5842916

Analogs

6569094
26271014
3978676
3978677
4073975

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Vendors

Alfa-Aesar
- A11743
FineTech
- FT-0618275

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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)	7.43	15.25	-5.51	0	1	0	17	384.648	5	↓ MOL2 SDF SMILES Flexibase

5188397

Analogs

5842916
6569094
26271014
1691405
2113559

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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)	7.43	15.16	-3.45	0	1	0	17	384.648	5	↓ MOL2 SDF SMILES Flexibase

5188368

Analogs

1691405
2113559
3869630

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Vendors

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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)	7.43	15.03	-3.62	0	1	0	17	384.648	5	↓ MOL2 SDF SMILES Flexibase

5203149

Analogs

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Vendors

NCI Plated 2007
- 185332

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)	-1.94	-5.66	-15.21	4	7	0	124	222.193	7	↓ MOL2 SDF SMILES Flexibase

4017533

Analogs

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Popular Name: Heliomycin Heliomycin

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And 6 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)	DL
Ref Reference (pH 7)	4.74	4.12	-16.76	4	6	0	115	376.364	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	5.13	-66.02	3	6	-1	118	375.356	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.4	-123	1	6	-2	118	374.348	↓ MOL2 SDF SMILES Flexibase

13375247

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Innovapharm BB Make on Demand
- BBV-00083513

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)	-1.57	-1.13	-32.75	3	5	0	94	131.087	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.57	-2.77	-40.22	2	5	-1	99	130.079	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.57	-0.76	-100.08	1	5	-2	102	129.071	2	↓ MOL2 SDF SMILES Flexibase

33985866

Analogs

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Popular Name: QB-6041 QB-6041

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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)	-2.16	-4.21	-17.62	3	4	0	78	134.131	4	↓ MOL2 SDF SMILES Flexibase

33985865

Analogs

902219

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Popular Name: QB-6041 QB-6041

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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)	-2.16	-4.21	-17.62	3	4	0	78	134.131	4	↓ MOL2 SDF SMILES Flexibase

53172723

Analogs

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Vendors

BOC Sciences BB
- 136803-89-9

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
Mid Mid (pH 6-8)	1.53	2.84	-56.8	4	11	-1	189	475.437	5	↓ MOL2 SDF SMILES Flexibase

31475481

Analogs

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Popular Name: U-43,795 U-43,795

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Vendors

NCI Diversity 3
- 176324

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)	-3.34	-1.73	-54.55	3	6	-1	112	193.566	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.34	-2.62	-103.81	2	6	-2	111	192.558	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.34	-2.47	-104.8	2	6	-2	111	192.558	2	↓ MOL2 SDF SMILES Flexibase

31439435

Analogs

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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)	-0.10	1.54	-36.69	2	3	0	66	101.105	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	1.63	-39.46	1	3	-1	64	100.097	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	1.63	-40.3	1	3	-1	64	100.097	2	↓ MOL2 SDF SMILES Flexibase

31425025

Analogs

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Popular Name: A33853 A33853

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Vendors

Ark Pharm Building Blocks
- AK120703

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)	2.70	2.16	-101.92	4	9	0	150	391.339	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	3.18	-104.89	3	9	-1	153	390.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	2.69	-127.35	2	9	-2	151	389.323	4	↓ MOL2 SDF SMILES Flexibase

5373622

Analogs

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Vendors

Chembo Pharma
- KB-300795

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)	1.35	-0.29	-23.86	6	12	0	192	571.579	5	↓ MOL2 SDF SMILES Flexibase

5373621

Analogs

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Vendors

Chembo Pharma
- KB-300795

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)	1.35	0.08	-23.93	6	12	0	192	571.579	5	↓ MOL2 SDF SMILES Flexibase

5373620

Analogs

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Vendors

Chembo Pharma
- KB-300795

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)	1.35	0.03	-23.83	6	12	0	192	571.579	5	↓ MOL2 SDF SMILES Flexibase

5373617

Analogs

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Vendors

Chembo Pharma
- KB-300795

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)	1.35	0.47	-23.54	6	12	0	192	571.579	5	↓ MOL2 SDF SMILES Flexibase

18164733

Analogs

4403394

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Popular Name: L-(-)-Fucose L-(-)-Fucose

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Vendors

And 28 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)	-1.64	-6.46	-8.59	4	5	0	98	164.157	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.49	-5.34	-54.76	3	5	-1	101	163.149	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.49	-5.37	-54.67	3	5	-1	101	163.149	4	↓ MOL2 SDF SMILES Flexibase

33985299

Analogs

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Popular Name: Luteoreticulin Luteoreticulin

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Vendors

BOC Sciences BB
- 22388-89-2

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)	4.77	11.08	-15.89	0	6	0	85	341.363	5	↓ MOL2 SDF SMILES Flexibase

83922702

Analogs

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Popular Name: ionomycin ionomycin

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Vendors

Sigma Aldrich (Building Blocks)

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)	3.91	17.85	-67	3	9	-1	153	708.01	23	↓ MOL2 SDF SMILES Flexibase

60027290

Analogs

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Popular Name: Geranyl-PP Geranyl-PP

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Vendors

And 4 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

26670129

Analogs

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Popular Name: phosphoramidon phosphoramidon

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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)	-1.56	-1.57	-111.49	6	13	-2	220	541.494	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.56	-0.31	-60.51	7	13	-1	221	542.502	11	↓ MOL2 SDF SMILES Flexibase

12495048

Analogs

16343477
24973143
12494625

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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

5789

Analogs

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Popular Name: Collismycin A Collismycin A

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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)	2.69	2.98	-9.62	1	5	0	68	275.333	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = streptome
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 'streptome' 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=streptome&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": "streptome"        

    });
</script>