ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36143606

Analogs

36143609
26961672

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	20	0.49	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	20	0.49	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)	-0.79	0.1	-44.02	7	7	1	125	328.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	-1	-11.15	6	7	0	120	327.385	5	↓ MOL2 SDF SMILES Flexibase

36143609

Analogs

36143606

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	20	0.49	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	20	0.49	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)	-0.79	-0.31	-48.99	7	7	1	125	328.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	-1.44	-16.56	6	7	0	120	327.385	5	↓ MOL2 SDF SMILES Flexibase

36143613

Analogs

36143616
13580379
26970423

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	26	0.41	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	26	0.41	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)	0.51	2.88	-44.1	7	7	1	125	372.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	1.76	-12.5	6	7	0	120	371.466	5	↓ MOL2 SDF SMILES Flexibase

36143616

Analogs

36143613

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	26	0.41	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	26	0.41	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)	0.51	2.77	-42.34	7	7	1	125	372.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	1.6	-12.44	6	7	0	120	371.466	5	↓ MOL2 SDF SMILES Flexibase

36143620

Analogs

36143623
13580371
26975416

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	2	0.47	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	2	0.47	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)	0.61	2.04	-48.92	7	7	1	125	376.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	0.94	-12.55	6	7	0	120	375.429	4	↓ MOL2 SDF SMILES Flexibase

36143623

Analogs

36143620

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	2	0.47	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	2	0.47	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)	0.61	1.93	-47.55	7	7	1	125	376.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	0.77	-12.69	6	7	0	120	375.429	4	↓ MOL2 SDF SMILES Flexibase

36143626

Analogs

36143631
3960046
26981813

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.166	0.53	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.166	0.53	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)	1.12	2.5	-48.06	7	7	1	125	392.892	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	1.38	-12.12	6	7	0	120	391.884	4	↓ MOL2 SDF SMILES Flexibase

36143631

Analogs

3960046
36143626

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.166	0.53	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.166	0.53	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)	1.12	2.38	-46.76	7	7	1	125	392.892	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	1.22	-12.28	6	7	0	120	391.884	4	↓ MOL2 SDF SMILES Flexibase

36143652

Analogs

13647999

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP-1-E	S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.7	0.49	Binding ≤ 1μM
MTAP_HUMAN	Q13126	S-methyl-5-thioadenosine Phosphorylase, Human	0.7	0.49	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)	1.60	7.21	-44.76	5	6	1	92	370.502	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	4.55	-11.79	4	6	0	91	369.494	6	↓ MOL2 SDF SMILES Flexibase

61355560

Analogs

38245886

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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)	4.50	8.16	-13.82	2	8	0	94	493.873	10	↓ MOL2 SDF SMILES Flexibase

13794598

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)	5.61	14	-9.71	0	4	0	34	376.548	6	↓ MOL2 SDF SMILES Flexibase

66323428

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)	2.78	5.69	-11.35	0	5	0	65	307.762	2	↓ MOL2 SDF SMILES Flexibase

66323429

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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)	0.90	1.92	-10.85	3	4	0	68	213.038	0	↓ MOL2 SDF SMILES Flexibase

66323436

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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)	1.04	2.96	-27.47	0	4	-1	64	177.574	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	3.41	-13.07	1	4	0	65	178.582	0	↓ MOL2 SDF SMILES Flexibase

66323437

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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)	1.45	3.01	-9.29	1	3	0	42	171.562	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	2.55	-30.04	0	3	-1	40	170.554	0	↓ MOL2 SDF SMILES Flexibase

66323438

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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)	1.07	2.72	-8.74	1	4	0	59	181.582	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.25	-28.95	0	4	-1	57	180.574	1	↓ MOL2 SDF SMILES Flexibase

66323439

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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)	2.29	3.42	-4.25	1	3	0	42	232.468	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	2.97	-28.91	0	3	-1	40	231.46	0	↓ MOL2 SDF SMILES Flexibase

66323440

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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)	3.09	3.38	-8.68	1	3	0	42	266.913	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	2.92	-26.41	0	3	-1	40	265.905	0	↓ MOL2 SDF SMILES Flexibase

66323441

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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	3.17	-4.15	1	3	0	42	266.913	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	2.73	-26.44	0	3	-1	40	265.905	0	↓ MOL2 SDF SMILES Flexibase

66323442

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.90	2.91	-8.68	3	4	0	68	247.483	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	2.46	-30.34	2	4	-1	66	246.475	0	↓ MOL2 SDF SMILES Flexibase

66323443

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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	2.71	-4.96	3	4	0	68	247.483	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	2.26	-30.84	2	4	-1	66	246.475	0	↓ MOL2 SDF SMILES Flexibase

64549196

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	114	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	114	0.36	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	114	0.36	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)	1.34	6.97	-56.85	4	7	1	93	385.879	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.67	-13.81	3	7	0	91	384.871	4	↓ MOL2 SDF SMILES Flexibase

64549511

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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	-6.86	-12.87	7	8	0	140	265.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.24	-5.57	-43.14	8	8	1	145	266.281	2	↓ MOL2 SDF SMILES Flexibase

40448595

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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)	1.49	4.56	-14.54	1	5	0	68	225.635	3	↓ MOL2 SDF SMILES Flexibase

40448729

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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)	2.42	4.29	-9.5	0	3	0	31	202.044	0	↓ MOL2 SDF SMILES Flexibase

40448747

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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)	1.55	2.33	-11.3	1	3	0	42	153.572	0	↓ MOL2 SDF SMILES Flexibase

40448835

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	1.19	-0.2	-43.44	1	4	-1	65	213.014	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.74	1.83	-12.45	2	4	0	62	214.022	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	1.16	-17.3	2	4	0	62	214.022	↓ MOL2 SDF SMILES Flexibase

38138106

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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)	-0.34	10.44	-124.46	6	11	-1	193	453.479	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	8.45	-78.83	7	11	0	191	454.487	10	↓ MOL2 SDF SMILES Flexibase

38138107

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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)	-0.34	10.53	-124.22	6	11	-1	193	453.479	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	10.07	-124.14	5	11	-2	192	452.471	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	8.55	-77.67	7	11	0	191	454.487	10	↓ MOL2 SDF SMILES Flexibase

38138108

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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)	-0.34	10.49	-123.95	6	11	-1	193	453.479	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	10.03	-125.74	5	11	-2	192	452.471	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.34	8.52	-76.42	7	11	0	191	454.487	10	↓ MOL2 SDF SMILES Flexibase

38138287

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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)	-0.89	10.12	-124.95	6	11	-1	193	439.452	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	9.72	-125.93	5	11	-2	192	438.444	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.89	8.14	-78.9	7	11	0	191	440.46	10	↓ MOL2 SDF SMILES Flexibase

38600662

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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)	-1.15	-1.62	-45.74	6	7	1	112	264.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	-4.16	-17.7	5	7	0	111	263.301	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68585
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 = 68585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68585&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": "68585"        

    });
</script>

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