ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	6.2	-81.4	4	5	2	57	366.594	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	5.5	-34.65	3	5	1	52	365.586	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.74	-95.43	4	5	2	53	366.594	2	↓ MOL2 SDF SMILES Flexibase

12402175

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12402176

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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)	2.27	7.92	-24.51	2	7	0	73	388.522	3	↓ MOL2 SDF SMILES Flexibase

12402176

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12402175

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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)	2.27	7.93	-22.62	2	7	0	73	388.522	3	↓ MOL2 SDF SMILES Flexibase

12402527

Analogs

4320397
2190400

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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)	6.07	3.49	-10.86	0	4	0	33	424.544	5	↓ MOL2 SDF SMILES Flexibase

36641816

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	7.62	-13.45	1	6	0	58	403.482	5	↓ MOL2 SDF SMILES Flexibase

36641818

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.93	-12.4	1	6	0	58	403.482	5	↓ MOL2 SDF SMILES Flexibase

36641820

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.93	-12.57	1	6	0	58	403.482	5	↓ MOL2 SDF SMILES Flexibase

36641822

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	7.62	-13.49	1	6	0	58	403.482	5	↓ MOL2 SDF SMILES Flexibase

13281484

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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	8.97	-15.21	1	9	0	99	482.544	5	↓ MOL2 SDF SMILES Flexibase

13281534

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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)	2.73	7.81	-12.05	1	6	0	55	375.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.15	-29.65	2	6	1	57	376.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	10.61	-111.58	3	6	2	58	377.492	3	↓ MOL2 SDF SMILES Flexibase

54706256

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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)	2.63	4.04	-12.21	2	5	0	62	377.238	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.15	-48.79	3	5	1	63	378.246	4	↓ MOL2 SDF SMILES Flexibase

54706257

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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)	2.63	3.39	-9.96	2	5	0	62	377.238	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.48	-46.45	3	5	1	63	378.246	4	↓ MOL2 SDF SMILES Flexibase

54706282

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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)	3.62	5.06	-9.54	2	4	0	53	375.266	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	6.23	-51.43	3	4	1	54	376.274	3	↓ MOL2 SDF SMILES Flexibase

54706283

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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)	3.62	4.47	-11.24	2	4	0	53	375.266	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	6.68	-55.26	3	4	1	54	376.274	3	↓ MOL2 SDF SMILES Flexibase

54706384

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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)	1.88	3.85	-18.1	3	6	0	85	404.264	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5	-63.41	4	6	1	86	405.272	6	↓ MOL2 SDF SMILES Flexibase

54706386

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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)	1.88	3.25	-19.14	3	6	0	85	404.264	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.45	-63.24	4	6	1	86	405.272	6	↓ MOL2 SDF SMILES Flexibase

54706413

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	4.8	-9.93	2	5	0	65	398.26	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.17	-41.35	3	5	1	66	399.268	3	↓ MOL2 SDF SMILES Flexibase

54706415

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	5.18	-18.4	2	5	0	65	398.26	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.32	-55.49	3	5	1	66	399.268	3	↓ MOL2 SDF SMILES Flexibase

56871316

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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)	4.29	10.04	-11.82	2	8	0	91	518.658	6	↓ MOL2 SDF SMILES Flexibase

56871317

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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)	4.29	9.14	-10.07	2	8	0	91	518.658	6	↓ MOL2 SDF SMILES Flexibase

56897531

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	12.09	-39.75	2	5	1	40	480.076	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	9.82	-7.53	1	5	0	39	479.068	4	↓ MOL2 SDF SMILES Flexibase

56897533

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	12.09	-40.09	2	5	1	40	480.076	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	9.84	-7.69	1	5	0	39	479.068	4	↓ MOL2 SDF SMILES Flexibase

57990945

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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)	3.33	10.68	-13.54	1	6	0	61	399.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	11.92	-53.32	2	6	1	63	400.506	5	↓ MOL2 SDF SMILES Flexibase

57990947

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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)	3.33	10.13	-14.08	1	6	0	61	399.498	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	12.34	-55.69	2	6	1	63	400.506	5	↓ MOL2 SDF SMILES Flexibase

58568583

Analogs

4184840
4185434
4187495

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD2_HUMAN	O14939	Phospholipase D2, Human	4300	0.23	Binding ≤ 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)	3.20	8.34	-48.57	3	6	1	66	447.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.09	-11.81	2	6	0	65	446.473	6	↓ MOL2 SDF SMILES Flexibase

538655

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5180351

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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)	4.30	-0.68	-9.74	1	3	0	32	322.383	2	↓ MOL2 SDF SMILES Flexibase

539151

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540185
2127132
2296529
2398709
2398710

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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)	5.24	-0.76	-7.16	1	3	0	32	332.447	2	↓ MOL2 SDF SMILES Flexibase

539690

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5377565

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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)	4.51	-2.32	-6.91	1	3	0	32	324.449	2	↓ MOL2 SDF SMILES Flexibase

540185

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1086444
2114052
2114054
2296529
4000111

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	-1.09	-7.18	1	3	0	32	318.42	2	↓ MOL2 SDF SMILES Flexibase

540811

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2115777
2115778
4000196

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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)	4.83	-1.03	-9.11	1	4	0	41	348.446	3	↓ MOL2 SDF SMILES Flexibase

541593

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5162310

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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)	4.40	-1.35	-9.18	1	4	0	41	334.419	3	↓ MOL2 SDF SMILES Flexibase

542097

Analogs

2125031
2125033
4000142

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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)	3.87	-0.59	-7.76	1	4	0	45	308.381	2	↓ MOL2 SDF SMILES Flexibase

542781

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2212818

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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)	4.73	-0.79	-8.25	1	3	0	32	336.41	2	↓ MOL2 SDF SMILES Flexibase

542794

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5164868

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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)	4.10	-0.89	-15.4	1	6	0	78	349.39	3	↓ MOL2 SDF SMILES Flexibase

14010912

Analogs

16612920
16613139
16646967
33685116
4184892

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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)	2.28	6.78	-14.81	1	7	0	73	456.905	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.28	6.74	-15.12	1	7	0	73	456.905	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	9.2	-51.38	2	7	1	74	457.913	3	↓ MOL2 SDF SMILES Flexibase

2090234

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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)	-2.66	0.33	-37.32	1	3	1	29	217.292	0	↓ MOL2 SDF SMILES Flexibase

3593341

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Popular Name: LS-154761 LS-154761

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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)	5.11	13.26	-37.95	1	6	1	46	496.647	8	↓ MOL2 SDF SMILES Flexibase

3593346

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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)	5.43	14.04	-42.16	1	4	1	28	456.651	8	↓ MOL2 SDF SMILES Flexibase

3593369

Analogs

4185266
4185267

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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)	4.41	11.35	-36.58	1	6	1	46	468.593	7	↓ MOL2 SDF SMILES Flexibase

3593374

Analogs

3644973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	0.89	-43.6	1	5	1	45	452.594	8	↓ MOL2 SDF SMILES Flexibase

3593397

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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)	5.04	12.5	-41.11	1	6	1	46	496.647	7	↓ MOL2 SDF SMILES Flexibase

66251057

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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)	3.70	12.46	-18.87	1	9	0	99	548.684	10	↓ MOL2 SDF SMILES Flexibase

66251058

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	13.23	-22.01	1	9	0	99	562.711	11	↓ MOL2 SDF SMILES Flexibase

66251059

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	14.02	-19.89	1	9	0	99	576.738	12	↓ MOL2 SDF SMILES Flexibase

69352121

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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)	1.69	1.29	-7.92	2	5	0	62	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	0.89	-31.11	2	5	0	69	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.5	-37.43	3	5	1	63	277.344	3	↓ MOL2 SDF SMILES Flexibase

69352122

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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)	1.69	2.02	-8.02	2	5	0	62	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.91	-35.72	3	5	1	63	277.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	2.01	-34.79	2	5	0	69	276.336	3	↓ MOL2 SDF SMILES Flexibase

69352123

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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)	1.69	2.01	-8.81	2	5	0	62	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	1.83	-38.49	2	5	0	69	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	4.03	-43.57	3	5	1	63	277.344	3	↓ MOL2 SDF SMILES Flexibase

69352124

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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)	1.69	1.05	-7.55	2	5	0	62	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	0.66	-27.38	2	5	0	69	276.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.3	-35.43	3	5	1	63	277.344	3	↓ MOL2 SDF SMILES Flexibase

66739454

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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	6.08	-9.68	1	4	0	45	321.49	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	7.43	-40.82	2	4	1	50	322.498	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14400
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 = 14400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14400&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": "14400"        

    });
</script>

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