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ZINC Item

Suppliers, Protomers, & Similar Substances

44830179

Analogs

19144653
36372562

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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)	-0.06	-3.28	-52.25	6	10	-1	184	477.877	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-2.29	-104.93	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.18	-92.03	4	10	0	184	476.869	2	↓ MOL2 SDF SMILES Flexibase

36532651

Analogs

4574546
4574547
9211000
16968410
34800281

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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)	-0.06	-1.5	-53.59	6	10	-1	184	477.877	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.5	-107.14	5	10	-2	187	476.869	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.06	0.09	-49.48	7	10	0	186	478.885	2	↓ MOL2 SDF SMILES Flexibase

13281629

Analogs

17022600

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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)	2.88	7.75	-10.31	0	3	0	39	265.312	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.03	-36.66	1	3	1	40	266.32	2	↓ MOL2 SDF SMILES Flexibase

13281630

Analogs

17022603

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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)	3.56	9.64	-7.09	0	2	0	30	269.731	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.58	-38.31	1	2	1	31	270.739	1	↓ MOL2 SDF SMILES Flexibase

13281631

Analogs

17022605

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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)	3.63	8.94	-9.68	0	2	0	30	269.731	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.22	-34.16	1	2	1	31	270.739	1	↓ MOL2 SDF SMILES Flexibase

13411192

Analogs

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Popular Name: Cryptocaryone Cryptocaryone

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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)	1.29	8.51	-9.96	1	4	0	64	282.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	9.35	-20.78	0	4	0	60	282.295	3	↓ MOL2 SDF SMILES Flexibase

13411195

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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)	1.29	8.08	-9.33	1	4	0	64	282.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	8.78	-19.6	0	4	0	60	282.295	3	↓ MOL2 SDF SMILES Flexibase

13411198

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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)	1.29	8.1	-9.36	1	4	0	64	282.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	8.8	-20.24	0	4	0	60	282.295	3	↓ MOL2 SDF SMILES Flexibase

13411200

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	1800	0.38	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1800	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186	Z80186	K562 (Erythroleukemia Cells)	1800	0.38	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1800	0.38	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)	1.29	8.23	-14.45	1	4	0	64	282.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	9.07	-28.88	0	4	0	60	282.295	3	↓ MOL2 SDF SMILES Flexibase

54672173

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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)	3.37	12.81	-9.88	1	6	0	71	428.467	3	↓ MOL2 SDF SMILES Flexibase

54672174

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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)	2.77	11.29	-12.06	1	8	0	89	470.529	5	↓ MOL2 SDF SMILES Flexibase

13412517

Analogs

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Popular Name: Curcolone Curcolone

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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)	2.44	5.12	-9.8	1	3	0	50	246.306	0	↓ MOL2 SDF SMILES Flexibase

13412520

Analogs

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Popular Name: Curcolone Curcolone

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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)	2.44	5.16	-11.33	1	3	0	50	246.306	0	↓ MOL2 SDF SMILES Flexibase

13412523

Analogs

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Popular Name: Curcolone Curcolone

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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)	2.44	5.15	-11.38	1	3	0	50	246.306	0	↓ MOL2 SDF SMILES Flexibase

13412526

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Popular Name: Curcolone Curcolone

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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)	2.44	5.13	-9.86	1	3	0	50	246.306	0	↓ MOL2 SDF SMILES Flexibase

13545727

Analogs

20827196

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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)	3.89	8.9	-10.33	0	4	0	39	363.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	11.18	-38.72	1	4	1	40	364.465	4	↓ MOL2 SDF SMILES Flexibase

54801691

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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)	3.76	9.25	-11.81	0	3	0	36	292.334	1	↓ MOL2 SDF SMILES Flexibase

54803152

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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)	4.11	10.04	-14.95	0	4	0	44	322.408	3	↓ MOL2 SDF SMILES Flexibase

54803153

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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)	4.11	10	-12.08	0	4	0	44	322.408	3	↓ MOL2 SDF SMILES Flexibase

54895512

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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)	4.70	11.98	-13.45	0	4	0	50	392.455	3	↓ MOL2 SDF SMILES Flexibase

54895516

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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)	4.70	12.22	-11.56	0	4	0	50	392.455	3	↓ MOL2 SDF SMILES Flexibase

54898203

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	9.72	-18.89	0	6	0	68	396.447	3	↓ MOL2 SDF SMILES Flexibase

54898206

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	9.94	-15.51	0	6	0	68	396.447	3	↓ MOL2 SDF SMILES Flexibase

57737231

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	9.23	-10.63	0	3	0	35	286.762	3	↓ MOL2 SDF SMILES Flexibase

57738573

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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)	3.10	8.55	-10.86	0	4	0	44	316.788	4	↓ MOL2 SDF SMILES Flexibase

58344368

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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)	2.98	6.12	-14.35	2	4	0	66	307.349	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.91	-52.76	1	4	-1	69	306.341	2	↓ MOL2 SDF SMILES Flexibase

58541199

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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)	4.66	9.44	-12.66	0	5	0	58	409.869	4	↓ MOL2 SDF SMILES Flexibase

60528960

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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)	4.34	8.9	-9.85	1	3	0	46	280.371	2	↓ MOL2 SDF SMILES Flexibase

13675251

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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)	5.83	11.24	-8.63	0	2	0	26	400.318	4	↓ MOL2 SDF SMILES Flexibase

13675253

Analogs

15776636
4472576

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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)	3.81	6.49	-9.07	1	3	0	47	280.323	2	↓ MOL2 SDF SMILES Flexibase

13675255

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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)	3.28	4.35	-9.61	2	3	0	58	266.296	1	↓ MOL2 SDF SMILES Flexibase

13675256

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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)	3.86	7.59	-9.34	1	3	0	41	293.366	2	↓ MOL2 SDF SMILES Flexibase

13675258

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	2400	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178	Z102178	Liver Microsomes	2400	0.39	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)	4.34	7.79	-9.35	1	2	0	37	329.193	1	↓ MOL2 SDF SMILES Flexibase

13675260

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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)	5.32	10.65	-9.78	1	2	0	37	326.395	2	↓ MOL2 SDF SMILES Flexibase

13675262

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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)	5.55	10.65	-9.46	1	2	0	37	326.395	2	↓ MOL2 SDF SMILES Flexibase

1386279

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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)	4.54	2.11	-6.97	0	2	0	20	346.257	2	↓ MOL2 SDF SMILES Flexibase

1789744

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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)	7.79	1.98	-10.13	0	3	0	35	473.783	5	↓ MOL2 SDF SMILES Flexibase

5200045

Analogs

5200059
5200068
5200038

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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)	4.02	6.67	-8.37	2	3	0	58	384.438	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.29	-7.57	1	3	0	54	384.438	2	↓ MOL2 SDF SMILES Flexibase

5200068

Analogs

5200038

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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)	4.02	6.28	-9.5	2	3	0	58	384.438	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.9	-9.03	1	3	0	54	384.438	2	↓ MOL2 SDF SMILES Flexibase

69696377

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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)	2.22	7.43	-21.77	1	6	0	73	339.395	5	↓ MOL2 SDF SMILES Flexibase

55484104

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	9.74	-16.87	3	24	272.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	9.95	-13.7	3	24	272.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	9.47	-17.26	3	24	272.392	5	↓ MOL2 SDF SMILES Flexibase

65594694

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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)	2.44	9.29	-20.71	0	5	0	68	321.38	5	↓ MOL2 SDF SMILES Flexibase

65594912

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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)	3.02	8.62	-14.28	0	4	0	44	294.354	3	↓ MOL2 SDF SMILES Flexibase

65606708

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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)	2.68	7.83	-15.52	0	6	0	63	342.395	5	↓ MOL2 SDF SMILES Flexibase

69780411

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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)	3.75	7.88	-12.18	1	7	0	102	355.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	8.95	-47.32	0	7	-1	104	354.338	4	↓ MOL2 SDF SMILES Flexibase

69815036

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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)	2.80	8.68	-70.31	1	6	-1	99	338.339	4	↓ MOL2 SDF SMILES Flexibase

66123037

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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	0.21	-50.3	5	11	-1	180	457.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.16	1.22	-105.64	4	11	-2	183	456.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.16	2.27	-51.56	6	11	0	182	458.471	3	↓ MOL2 SDF SMILES Flexibase

66123039

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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)	-1.21	-3.16	-51.23	5	11	-1	186	444.42	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.21	-2.18	-103.01	4	11	-2	189	443.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	-1.11	-50.28	6	11	0	188	445.428	3	↓ MOL2 SDF SMILES Flexibase

66123041

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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)	-1.10	-1.79	-50.46	5	10	-1	177	432.384	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.10	-0.81	-97.86	4	10	-2	180	431.376	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	0.27	-50.23	6	10	0	178	433.392	2	↓ MOL2 SDF SMILES Flexibase

66123245

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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)	0.28	1.61	-50.99	5	10	-1	177	490.492	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	2.59	-106.12	4	10	-2	180	489.484	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	3.67	-50.46	6	10	0	178	491.5	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13152
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 = 13152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13152&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": "13152"        

    });
</script>

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