ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	520	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	520	0.38	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	520	0.38	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	520	0.38	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	520	0.38	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	520	0.38	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	520	0.38	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	520	0.38	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	520	0.38	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	520	0.38	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	520	0.38	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	520	0.38	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	520	0.38	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	520	0.38	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	520	0.38	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	520	0.38	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	520	0.38	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	520	0.38	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	520	0.38	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	520	0.38	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	520	0.38	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	520	0.38	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	520	0.38	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)	2.16	7.57	-22.01	2	5	0	70	312.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	8.79	-64.49	1	5	-1	72	311.361	6	↓ MOL2 SDF SMILES Flexibase

13671711

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	25	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	25	0.44	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	25	0.44	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	25	0.44	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	25	0.44	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	25	0.44	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	25	0.44	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	25	0.44	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	25	0.44	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	25	0.44	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	25	0.44	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	25	0.44	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	25	0.44	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	25	0.44	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	25	0.44	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	25	0.44	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	25	0.44	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	25	0.44	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	25	0.44	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	25	0.44	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	25	0.44	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	25	0.44	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	25	0.44	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)	3.47	6.76	-17.75	3	5	0	78	326.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.98	-62.49	2	5	-1	81	325.388	6	↓ MOL2 SDF SMILES Flexibase

60019135

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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)	0.17	14.44	-33.76	2	4	1	46	396.53	12	↓ MOL2 SDF SMILES Flexibase

60019391

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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)	1.74	15.55	-44.54	2	4	1	46	499.517	13	↓ MOL2 SDF SMILES Flexibase

60019393

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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)	1.74	16.02	-33.91	2	4	1	46	499.517	13	↓ MOL2 SDF SMILES Flexibase

61371957

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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)	2.90	4.17	-21.23	4	6	0	93	327.384	7	↓ MOL2 SDF SMILES Flexibase

61403273

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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)	3.90	7.6	-16.89	3	6	0	79	369.465	8	↓ MOL2 SDF SMILES Flexibase

5199497

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5199501

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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)	3.92	10.29	-54.79	1	5	-1	78	360.817	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.5	-16	2	5	0	76	361.825	8	↓ MOL2 SDF SMILES Flexibase

5199501

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5199497

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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)	3.92	10.25	-58.33	1	5	-1	78	360.817	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	8.51	-15.84	2	5	0	76	361.825	8	↓ MOL2 SDF SMILES Flexibase

5199505

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5199509
5199512
5199514

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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)	4.98	3.77	-46.93	1	4	-1	69	392.397	7	↓ MOL2 SDF SMILES Flexibase

5199509

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5199512
5199514
5199505

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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)	4.98	4	-57.88	1	4	-1	69	392.397	7	↓ MOL2 SDF SMILES Flexibase

5199512

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5199514
5199505
5199509

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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)	4.98	3.99	-57.79	1	4	-1	69	392.397	7	↓ MOL2 SDF SMILES Flexibase

5199514

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5199505
5199509
5199512

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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)	4.98	3.75	-46.99	1	4	-1	69	392.397	7	↓ MOL2 SDF SMILES Flexibase

5199518

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5199522

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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)	3.54	0.56	-58.59	1	5	-1	78	346.79	7	↓ MOL2 SDF SMILES Flexibase

5199522

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5199518

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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)	3.54	0.55	-56.93	1	5	-1	78	346.79	7	↓ MOL2 SDF SMILES Flexibase

5199524

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351295

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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)	3.69	1.33	-61.87	1	5	-1	78	340.399	7	↓ MOL2 SDF SMILES Flexibase

5199527

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351295

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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)	3.69	1.44	-59.6	1	5	-1	78	340.399	7	↓ MOL2 SDF SMILES Flexibase

54916370

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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)	3.86	7.28	-19.22	1	4	0	63	386.3	6	↓ MOL2 SDF SMILES Flexibase

55587962

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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)	4.18	9.35	-17.62	2	4	0	58	358.869	7	↓ MOL2 SDF SMILES Flexibase

56166756

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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)	4.09	8.72	-10.56	1	4	0	48	378.266	7	↓ MOL2 SDF SMILES Flexibase

67025154

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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)	4.27	9.33	-15.77	1	5	0	59	386.517	8	↓ MOL2 SDF SMILES Flexibase

67025155

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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)	4.27	9.15	-17.54	1	5	0	59	386.517	8	↓ MOL2 SDF SMILES Flexibase

67239470

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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)	2.99	5.67	-15.88	4	5	0	84	325.412	7	↓ MOL2 SDF SMILES Flexibase

67239716

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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)	2.54	5	-15.81	4	5	0	84	311.385	7	↓ MOL2 SDF SMILES Flexibase

40769466

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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	6.07	-11.48	3	4	0	64	284.359	6	↓ MOL2 SDF SMILES Flexibase

67501290

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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)	5.13	11	-17.46	2	4	0	58	352.478	8	↓ MOL2 SDF SMILES Flexibase

70329786

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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)	3.58	5.99	-14.61	2	3	0	49	273.307	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.75	-55.11	1	3	-1	52	272.299	5	↓ MOL2 SDF SMILES Flexibase

70330195

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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)	0.64	3.34	-62.8	5	4	1	77	289.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	3.04	-13.01	4	4	0	75	288.322	5	↓ MOL2 SDF SMILES Flexibase

70330197

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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)	0.64	3.34	-63.46	5	4	1	77	289.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	3	-14.94	4	4	0	75	288.322	5	↓ MOL2 SDF SMILES Flexibase

70331223

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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	6.11	-12.98	2	3	0	49	269.344	6	↓ MOL2 SDF SMILES Flexibase

70332334

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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)	4.05	6.85	-11	2	3	0	49	269.344	5	↓ MOL2 SDF SMILES Flexibase

70333125

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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)	3.32	6.02	-9.88	2	3	0	49	273.307	5	↓ MOL2 SDF SMILES Flexibase

70333518

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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)	4.09	6.48	-12.21	2	3	0	49	289.762	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.24	-55.8	1	3	-1	52	288.754	5	↓ MOL2 SDF SMILES Flexibase

70334105

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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	6.55	-9.58	2	3	0	49	289.762	5	↓ MOL2 SDF SMILES Flexibase

48975512

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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)	3.66	11.33	-10.71	0	2	0	20	267.372	6	↓ MOL2 SDF SMILES Flexibase

49363220

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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)	3.00	6.4	-12.2	2	3	0	49	269.344	6	↓ MOL2 SDF SMILES Flexibase

41639381

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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)	3.45	9.96	-13.75	1	2	0	29	263.34	5	↓ MOL2 SDF SMILES Flexibase

37330973

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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)	3.54	7.6	-10.61	3	3	0	55	268.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3080
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 = 3080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3080&filter.purchasability=annotated

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<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": "3080"        

    });
</script>

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