ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5778393

Analogs

5778397

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Popular Name: ethyl ethyl

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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)	2.99	6.82	-12.31	2	8	0	103	374.393	9	↓ MOL2 SDF SMILES Flexibase

5778397

Analogs

5778393

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Popular Name: ethyl ethyl

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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)	2.99	6.79	-12.35	2	8	0	103	374.393	9	↓ MOL2 SDF SMILES Flexibase

5780553

Analogs

5780554

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Popular Name: ethyl ethyl

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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)	4.18	-4.08	-12.49	2	6	0	80	397.909	6	↓ MOL2 SDF SMILES Flexibase

5780554

Analogs

5780553

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Popular Name: ethyl ethyl

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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)	4.18	-4.14	-11.06	2	6	0	80	397.909	6	↓ MOL2 SDF SMILES Flexibase

5780965

Analogs

5780966

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Popular Name: ethyl ethyl

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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)	3.78	0.86	-13.4	2	7	0	93	412.417	9	↓ MOL2 SDF SMILES Flexibase

5780966

Analogs

5780965

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Popular Name: ethyl ethyl

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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)	3.78	0.92	-12.93	2	7	0	94	412.417	9	↓ MOL2 SDF SMILES Flexibase

5780967

Analogs

5780968

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Popular Name: ethyl ethyl

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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)	2.53	7.11	-13.26	2	7	0	94	350.346	8	↓ MOL2 SDF SMILES Flexibase

5780968

Analogs

5780967

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Popular Name: ethyl ethyl

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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)	2.53	7.07	-12.71	2	7	0	94	350.346	8	↓ MOL2 SDF SMILES Flexibase

5781431

Analogs

5781433
5782086
5782090

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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)	3.08	-2.29	-11.48	3	5	0	70	325.343	3	↓ MOL2 SDF SMILES Flexibase

5781433

Analogs

5782086
5782090
5781431

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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)	3.08	-2.01	-11.06	3	5	0	70	325.343	3	↓ MOL2 SDF SMILES Flexibase

5781438

Analogs

5781441
1190842

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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)	3.52	-2.67	-15.48	3	8	0	116	386.795	4	↓ MOL2 SDF SMILES Flexibase

5781441

Analogs

1190842

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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)	3.52	-2.21	-20.26	3	8	0	116	386.795	4	↓ MOL2 SDF SMILES Flexibase

5781452

Analogs

5781456

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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)	4.25	-2.94	-12.55	3	6	0	79	406.269	4	↓ MOL2 SDF SMILES Flexibase

5781456

Analogs

5781452

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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)	4.25	-3.09	-13.85	3	6	0	79	406.269	4	↓ MOL2 SDF SMILES Flexibase

5781468

Analogs

5781474

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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)	3.22	-1.58	-14.48	3	6	0	79	373.359	4	↓ MOL2 SDF SMILES Flexibase

5781474

Analogs

5781468

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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)	3.22	-1.26	-14.41	3	6	0	79	373.359	4	↓ MOL2 SDF SMILES Flexibase

6051480

Analogs

4958149

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Popular Name: ethyl ethyl

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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)	3.71	-1.52	-7.19	2	6	0	76	359.209	6	↓ MOL2 SDF SMILES Flexibase

6051482

Analogs

4958149

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Popular Name: ethyl ethyl

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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)	3.71	-1.48	-7.22	2	6	0	76	359.209	6	↓ MOL2 SDF SMILES Flexibase

9134920

Analogs

9134921
4345083
4345084

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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	-2.86	-19.3	2	7	0	82	365.389	3	↓ MOL2 SDF SMILES Flexibase

9134921

Analogs

4345083
4345084
9134920

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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	-2.8	-19.15	2	7	0	82	365.389	3	↓ MOL2 SDF SMILES Flexibase

9284367

Analogs

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Popular Name: ethyl ethyl

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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	-2.19	-15.53	3	9	0	122	497.573	9	↓ MOL2 SDF SMILES Flexibase

10497458

Analogs

10497459

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Popular Name: ethyl ethyl

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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)	5.05	-3.3	-11.53	2	8	0	106	488.928	8	↓ MOL2 SDF SMILES Flexibase

10497459

Analogs

10497458

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Popular Name: ethyl ethyl

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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)	5.05	-3.37	-11.41	2	8	0	106	488.928	8	↓ MOL2 SDF SMILES Flexibase

10497906

Analogs

10497907
11522304
11522309

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Popular Name: ethyl ethyl

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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)	4.48	0.29	-13.53	2	9	0	111	484.969	8	↓ MOL2 SDF SMILES Flexibase

10497907

Analogs

11522304
11522309
10497906

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Popular Name: ethyl ethyl

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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)	4.48	0.04	-13.5	2	9	0	111	484.969	8	↓ MOL2 SDF SMILES Flexibase

10497988

Analogs

10497989
10633766
10633772

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Popular Name: ethyl ethyl

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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)	5.00	-1.63	-12.61	2	8	0	106	484.723	8	↓ MOL2 SDF SMILES Flexibase

10497989

Analogs

10633766
10633772
10497988

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Popular Name: ethyl ethyl

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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)	5.00	-1.2	-11.74	2	8	0	106	484.723	8	↓ MOL2 SDF SMILES Flexibase

10498027

Analogs

10498029

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Popular Name: ethyl ethyl

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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)	3.83	-4.34	-13.17	4	9	0	125	473.913	11	↓ MOL2 SDF SMILES Flexibase

10498029

Analogs

10498027

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Popular Name: ethyl ethyl

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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)	3.83	-3.99	-13.16	4	9	0	125	473.913	11	↓ MOL2 SDF SMILES Flexibase

27315366

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	950	0.28	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	110	0.32	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	950	0.28	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	110	0.32	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	950	0.28	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)	6.30	10.52	-12.73	1	4	0	45	453.848	4	↓ MOL2 SDF SMILES Flexibase

27315508

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	270	0.34	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	54	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	19	0.40	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	220	0.35	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	19	0.40	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	220	0.35	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)	5.86	10.75	-11.3	1	4	0	45	399.878	3	↓ MOL2 SDF SMILES Flexibase

27315887

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.29	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	96	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	96	0.33	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	530	0.29	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	96	0.33	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	530	0.29	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)	5.95	10.19	-48.28	1	6	-1	85	463.297	4	↓ MOL2 SDF SMILES Flexibase

27316772

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.34	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	69	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	69	0.39	Binding ≤ 1μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	530	0.34	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	69	0.39	Binding ≤ 10μM
MK11_HUMAN	Q15759	MAP Kinase P38 Beta, Human	530	0.34	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)	5.46	9.8	-11.27	1	4	0	45	385.851	3	↓ MOL2 SDF SMILES Flexibase

27316869

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	66	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	66	0.34	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	66	0.34	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)	5.77	11.41	-10.85	1	7	0	91	444.875	4	↓ MOL2 SDF SMILES Flexibase

29144482

Analogs

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Popular Name: ethyl ethyl

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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)	4.04	9.67	-8.07	2	7	0	74	434.54	7	↓ MOL2 SDF SMILES Flexibase

29144486

Analogs

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Popular Name: ethyl ethyl

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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)	4.04	9.6	-8.28	2	7	0	74	434.54	7	↓ MOL2 SDF SMILES Flexibase

35622575

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Popular Name: ethyl ethyl

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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)	5.50	11.42	-9.82	1	6	0	68	414.889	8	↓ MOL2 SDF SMILES Flexibase

35622577

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Popular Name: ethyl ethyl

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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)	5.50	11.41	-10.58	1	6	0	68	414.889	8	↓ MOL2 SDF SMILES Flexibase

35622579

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Popular Name: ethyl ethyl

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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)	3.82	8.18	-8.08	1	5	0	59	322.792	5	↓ MOL2 SDF SMILES Flexibase

35622581

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Popular Name: ethyl ethyl

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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)	3.82	8.14	-7.55	1	5	0	59	322.792	5	↓ MOL2 SDF SMILES Flexibase

35622583

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Popular Name: ethyl ethyl

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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)	4.89	9.71	-8.67	1	5	0	59	402.8	8	↓ MOL2 SDF SMILES Flexibase

35622585

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Popular Name: ethyl ethyl

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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)	4.89	9.63	-10.31	1	5	0	59	402.8	8	↓ MOL2 SDF SMILES Flexibase

35622587

Analogs

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Popular Name: ethyl ethyl

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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)	4.49	9.69	-7.41	1	5	0	59	348.83	7	↓ MOL2 SDF SMILES Flexibase

35622589

Analogs

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Popular Name: ethyl ethyl

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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)	4.49	9.65	-6.83	1	5	0	59	348.83	7	↓ MOL2 SDF SMILES Flexibase

35622591

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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)	0.31	7.95	-57.65	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622593

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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)	0.31	7.95	-57.59	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622595

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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)	0.31	7.99	-57.19	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622597

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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)	0.31	7.99	-57.33	1	7	-1	93	328.348	3	↓ MOL2 SDF SMILES Flexibase

35622599

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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)	1.81	6.8	-21.46	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-58.48	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

35622602

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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)	1.81	6.81	-20.85	1	8	0	76	411.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.16	-57.87	2	8	1	77	412.514	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2269
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 = 2269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2269&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": "2269"        

    });
</script>

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