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ZINC Item

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5781626

Analogs

1607256

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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)	1.83	2.6	-34.64	1	3	1	33	184.259	7	↓ MOL2 SDF SMILES Flexibase

44018118

Analogs

43968061
43968063

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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)	-0.82	-2.41	-14.77	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-2.44	-16.86	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

44018120

Analogs

43968061
43968063

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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)	-0.82	-3.18	-13.91	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-3.23	-15.68	3	9	0	133	372.381	5	↓ MOL2 SDF SMILES Flexibase

49916685

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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)	0.72	0.73	-15.19	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.49	-57.95	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916687

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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)	0.72	0	-14.34	3	9	0	133	410.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.53	-49.3	4	9	1	128	411.438	5	↓ MOL2 SDF SMILES Flexibase

49916694

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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)	1.39	0.76	-12.77	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.6	-56.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.93	-12.83	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916696

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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)	1.39	0.28	-11.98	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.88	-51.31	4	9	1	128	445.883	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	0.34	-12.23	3	9	0	133	444.875	5	↓ MOL2 SDF SMILES Flexibase

49916713

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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)	0.88	0.3	-13.08	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.14	-56.72	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	0.48	-13.13	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916715

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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)	0.88	-0.17	-12.35	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.44	-51.65	4	9	1	128	429.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-0.11	-12.54	3	9	0	133	428.42	5	↓ MOL2 SDF SMILES Flexibase

49916774

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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)	0.45	1.14	-15.13	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.87	-59.33	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

49916777

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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)	0.45	0.39	-14.66	3	10	0	157	435.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.92	-53.41	4	10	1	152	436.448	5	↓ MOL2 SDF SMILES Flexibase

13282277

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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)	-0.12	5.88	-50.81	2	7	1	91	227.244	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	6.36	-93.52	3	7	2	92	228.252	5	↓ MOL2 SDF SMILES Flexibase

13282278

Analogs

15869273
13099549
13099550

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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)	0.25	6.39	-49.73	2	7	1	91	241.271	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	6.86	-92.95	3	7	2	92	242.279	5	↓ MOL2 SDF SMILES Flexibase

13282338

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Popular Name: RSU-1069 RSU-1069

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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)	-0.48	5.49	-52.47	2	7	1	91	213.217	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	5.97	-94.43	3	7	2	92	214.225	5	↓ MOL2 SDF SMILES Flexibase

13410271

Analogs

36786327
36786328

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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)	3.84	5.9	-10.32	0	3	0	37	279.405	3	↓ MOL2 SDF SMILES Flexibase

13410274

Analogs

36786327
36786328

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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)	3.84	6.04	-11.59	0	3	0	37	279.405	3	↓ MOL2 SDF SMILES Flexibase

13410292

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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)	3.51	6.89	-13.09	0	3	0	37	287.384	3	↓ MOL2 SDF SMILES Flexibase

13410296

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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)	3.51	6.47	-11.6	0	3	0	37	287.384	3	↓ MOL2 SDF SMILES Flexibase

13410311

Analogs

4293565
4293566

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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)	3.29	5.05	-10.99	0	3	0	37	253.367	4	↓ MOL2 SDF SMILES Flexibase

13410653

Analogs

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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)	2.95	7.27	-20.25	0	8	0	109	376.39	6	↓ MOL2 SDF SMILES Flexibase

57990017

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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)	1.35	3.07	-41.35	2	2	1	34	148.185	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	1.68	-7.48	1	2	0	39	147.177	2	↓ MOL2 SDF SMILES Flexibase

58517994

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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)	-0.27	1.53	-40.71	2	3	1	40	165.216	3	↓ MOL2 SDF SMILES Flexibase

58518000

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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)	-0.27	1.64	-40.19	2	3	1	40	165.216	3	↓ MOL2 SDF SMILES Flexibase

58518359

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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)	0.92	2.28	-35.46	2	2	1	27	170.257	3	↓ MOL2 SDF SMILES Flexibase

58518362

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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)	0.92	2.35	-35.46	2	2	1	27	170.257	3	↓ MOL2 SDF SMILES Flexibase

59110352

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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)	2.71	6.52	-15.56	0	6	0	83	324.383	5	↓ MOL2 SDF SMILES Flexibase

59110353

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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)	2.71	6.47	-18.02	0	6	0	83	324.383	5	↓ MOL2 SDF SMILES Flexibase

60021608

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Popular Name: BLAHamine BLAHamine

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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)	2.09	2.85	-5.87	1	2	0	27	184.242	0	↓ MOL2 SDF SMILES Flexibase

60021610

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Popular Name: BLAHamine BLAHamine

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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)	2.09	2.84	-5.89	1	2	0	27	184.242	0	↓ MOL2 SDF SMILES Flexibase

60023015

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.05	4.85	-32.09	0	1	1	0	151.027	1	↓ MOL2 SDF SMILES Flexibase

60023019

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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	4.78	-32.17	0	1	1	0	106.576	1	↓ MOL2 SDF SMILES Flexibase

60023024

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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)	-4.35	1.01	-30.58	1	2	1	20	88.13	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.35	1.54	-27.48	0	2	0	23	87.122	1	↓ MOL2 SDF SMILES Flexibase

60023027

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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)	-2.08	7.31	-29.01	0	1	1	0	134.202	1	↓ MOL2 SDF SMILES Flexibase

60023028

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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)	0.93	2.63	-34.29	1	1	1	7	137	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	-0.9	-3.21	0	1	0	3	135.992	1	↓ MOL2 SDF SMILES Flexibase

60023029

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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)	1.20	3.09	-34.31	1	1	1	7	184	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	-0.5	-2.66	0	1	0	3	182.992	1	↓ MOL2 SDF SMILES Flexibase

60023030

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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)	0.80	2.52	-34.34	1	1	1	7	92.549	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	-1	-3.55	0	1	0	3	91.541	1	↓ MOL2 SDF SMILES Flexibase

60023040

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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)	2.01	4.87	-32.89	1	2	1	16	176.239	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	1.52	-4.24	0	2	0	12	175.231	0	↓ MOL2 SDF SMILES Flexibase

60023041

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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)	2.01	4.95	-32.63	1	2	1	16	176.239	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	1.59	-4.39	0	2	0	12	175.231	0	↓ MOL2 SDF SMILES Flexibase

60118766

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)	2.79	13.48	-88.82	2	8	2	93	442.597	19	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.76	-11.82	0	8	0	85	440.581	19	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	10.16	-44.37	1	8	1	89	441.589	19	↓ MOL2 SDF SMILES Flexibase

60118768

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)	2.79	13.53	-87.11	2	8	2	93	442.597	19	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	10.2	-43.28	1	8	1	89	441.589	19	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.79	-11.72	0	8	0	85	440.581	19	↓ MOL2 SDF SMILES Flexibase

14243039

Analogs

14243044
38150157
38150166
43780812
49547595

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.70	-2.18	-10.96	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-0.69	-53.22	5	9	1	139	395.461	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.70	-2.17	-11.8	4	9	0	145	394.453	7	↓ MOL2 SDF SMILES Flexibase

14243041

Analogs

14243043
38150147
38150154

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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)	-0.18	-2.59	-11.14	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-0.4	-52.87	5	10	1	149	407.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-2.58	-11.93	4	10	0	154	406.439	9	↓ MOL2 SDF SMILES Flexibase

14243042

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5500	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.02	-1.72	-13.96	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	-1.72	-14.78	4	10	0	154	440.456	8	↓ MOL2 SDF SMILES Flexibase

14243043

Analogs

38150147
38150154
38150167
14243041

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2500	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2500	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.88	-3.41	-11.08	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-1.23	-52.92	5	10	1	149	393.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-3.4	-11.87	4	10	0	154	392.412	7	↓ MOL2 SDF SMILES Flexibase

14243044

Analogs

38150157
38150166
49547595
14243039

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	5400	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	5400	0.26	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.34	-1.54	-10.84	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-0.04	-52.33	5	9	1	139	409.488	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-1.53	-11.65	4	9	0	145	408.48	7	↓ MOL2 SDF SMILES Flexibase

14243045

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	1000	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	1000	0.27	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	-0.17	-13.25	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-0.18	-12.19	4	9	0	145	442.497	7	↓ MOL2 SDF SMILES Flexibase

14243046

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2200	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	0.27	-13.51	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.28	-14.43	4	9	0	145	456.524	8	↓ MOL2 SDF SMILES Flexibase

14243588

Analogs

43284699
43284702
43284705

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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)	0.30	6.09	-35.11	1	14	0	158	555.525	12	↓ MOL2 SDF SMILES Flexibase

14243589

Analogs

43860940
43860943
43860945

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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)	0.51	5.14	-38.34	1	12	0	132	497.489	10	↓ MOL2 SDF SMILES Flexibase

3591078

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)	1.00	-5.55	-13.85	4	6	0	89	290.319	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3005
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 = 3005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3005&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": "3005"        

    });
</script>

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