ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6730242

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)	4.17	-0.76	-10.06	0	3	0	38	270.357	3	↓ MOL2 SDF SMILES Flexibase

10499103

Analogs

11150987
11151001

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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	-1.39	-13.32	2	8	0	117	458.685	7	↓ MOL2 SDF SMILES Flexibase

53297946

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	640	0.28	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	640	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)	5.16	11.45	-10.36	3	5	0	77	406.489	6	↓ MOL2 SDF SMILES Flexibase

53312429

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	760	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	760	0.31	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	760	0.31	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)	3.54	6.74	-13.18	2	6	0	80	375.428	8	↓ MOL2 SDF SMILES Flexibase

53312759

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	82	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	82	0.28	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	82	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)	5.05	9.89	-15.71	3	7	0	100	476.536	8	↓ MOL2 SDF SMILES Flexibase

53312761

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)	5.05	9.9	-15.97	3	7	0	100	476.536	8	↓ MOL2 SDF SMILES Flexibase

53313115

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	640	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	640	0.28	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	640	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)	5.60	10.72	-11.5	2	5	0	71	407.473	6	↓ MOL2 SDF SMILES Flexibase

53313161

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	827	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	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)	4.63	9.58	-12.24	1	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

53313163

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	827	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	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)	4.63	9.76	-10.97	1	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

53313166

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	827	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	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)	4.63	9.55	-12.07	1	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

53313169

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	827	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	827	0.27	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)	4.63	9.58	-11.87	1	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

53313185

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	0.296	0.46	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	0.296	0.46	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)	4.31	11.58	-44.12	3	6	1	81	382.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	11.12	-14.72	2	6	0	80	381.439	6	↓ MOL2 SDF SMILES Flexibase

53313422

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	945	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	945	0.28	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	945	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)	4.75	10.67	-9.55	3	5	0	77	392.462	5	↓ MOL2 SDF SMILES Flexibase

53313430

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	7	0.32	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	7	0.32	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)	5.03	9.88	-19.12	3	7	0	100	476.536	8	↓ MOL2 SDF SMILES Flexibase

53313432

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)	5.03	9.89	-19.27	3	7	0	100	476.536	8	↓ MOL2 SDF SMILES Flexibase

53313573

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	796	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	796	0.29	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	796	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)	4.48	11.48	-12.58	1	6	0	77	387.439	8	↓ MOL2 SDF SMILES Flexibase

11538489

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)	2.76	-2.91	-15.34	2	10	0	144	422.397	8	↓ MOL2 SDF SMILES Flexibase

53314688

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	43	0.26	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	400	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	43	0.26	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	43	0.26	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	400	0.22	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.29	14.83	-17.98	3	7	0	92	525.612	8	↓ MOL2 SDF SMILES Flexibase

53314752

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	304	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	304	0.23	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	304	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)	6.97	15.59	-17.44	2	6	0	80	510.597	8	↓ MOL2 SDF SMILES Flexibase

11539369

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)	2.43	-0.79	-18.71	2	11	0	157	480.477	10	↓ MOL2 SDF SMILES Flexibase

11539473

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)	2.75	0.67	-11.33	2	8	0	118	391.33	7	↓ MOL2 SDF SMILES Flexibase

11539725

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)	3.34	-1.37	-15.07	3	10	0	147	488.566	9	↓ MOL2 SDF SMILES Flexibase

11539862

Analogs

11539863

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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)	2.38	-2.73	-12.77	3	10	0	147	460.512	10	↓ MOL2 SDF SMILES Flexibase

11539863

Analogs

11539862

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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)	2.38	-2.73	-12.57	3	10	0	147	460.512	10	↓ MOL2 SDF SMILES Flexibase

11540888

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)	2.37	-0.36	-16.53	2	9	0	122	408.414	7	↓ MOL2 SDF SMILES Flexibase

11983481

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)	2.13	-0.6	-13.44	2	10	0	135	433.852	8	↓ MOL2 SDF SMILES Flexibase

21531603

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)	2.90	7.54	-8.67	1	6	0	77	303.362	5	↓ MOL2 SDF SMILES Flexibase

21531604

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)	3.14	7.68	-8.77	0	6	0	68	317.389	5	↓ MOL2 SDF SMILES Flexibase

21531606

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)	2.56	7.89	-9.5	1	6	0	77	329.331	6	↓ MOL2 SDF SMILES Flexibase

21531607

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)	3.41	7.89	-8.38	1	6	0	77	317.389	5	↓ MOL2 SDF SMILES Flexibase

21531608

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)	1.22	6	-11.16	1	7	0	90	312.329	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	6.37	-41.29	2	7	1	91	313.337	6	↓ MOL2 SDF SMILES Flexibase

21531610

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)	1.93	6.84	-37.96	1	8	1	86	368.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.56	-12.15	0	8	0	85	367.409	5	↓ MOL2 SDF SMILES Flexibase

21531611

Analogs

15727201

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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)	1.43	7.22	-43.4	2	7	1	82	319.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.68	-9.07	1	7	0	80	318.377	7	↓ MOL2 SDF SMILES Flexibase

21531613

Analogs

20942018

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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)	2.84	8.5	-9.28	1	6	0	77	325.368	6	↓ MOL2 SDF SMILES Flexibase

21531615

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)	0.92	4.34	-16.16	1	8	0	93	353.382	3	↓ MOL2 SDF SMILES Flexibase

21531616

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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)	0.74	1.92	-11.83	1	7	0	80	304.35	3	↓ MOL2 SDF SMILES Flexibase

21542073

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.12	7.41	-14.62	2	10	0	135	439.501	7	↓ MOL2 SDF SMILES Flexibase

21545894

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)	3.30	3.64	-16.94	2	10	0	139	455.496	9	↓ MOL2 SDF SMILES Flexibase

21548412

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)	3.57	3.48	-13.59	2	9	0	130	445.888	7	↓ MOL2 SDF SMILES Flexibase

12855044

Analogs

39554012

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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)	4.19	9.98	-19.23	1	7	0	94	408.483	5	↓ MOL2 SDF SMILES Flexibase

13009573

Analogs

39554013
60429223

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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)	3.73	7.21	-17.84	1	6	0	77	357.435	6	↓ MOL2 SDF SMILES Flexibase

23008300

Analogs

39553875
39553886
39553891
39553911
39553912

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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)	2.48	4.17	-26.2	3	7	0	111	356.407	5	↓ MOL2 SDF SMILES Flexibase

23008303

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)	3.53	7.89	-19.55	1	6	0	92	338.392	4	↓ MOL2 SDF SMILES Flexibase

23008308

Analogs

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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)	3.61	8.16	-21.25	1	7	0	94	371.418	6	↓ MOL2 SDF SMILES Flexibase

23008321

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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)	4.24	10.36	-23.6	1	7	0	88	438.553	5	↓ MOL2 SDF SMILES Flexibase

23008326

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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)	4.24	10.36	-23.59	1	7	0	88	438.553	5	↓ MOL2 SDF SMILES Flexibase

23008330

Analogs

39553876
39553877
39553878
39553879
39553883

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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)	4.00	9.78	-23.62	1	7	0	88	424.526	5	↓ MOL2 SDF SMILES Flexibase

23038265

Analogs

21578366
21580448
21580769

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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)	2.90	8.36	-54.98	1	7	0	93	389.839	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5.94	-48.96	0	7	-1	92	388.831	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.82	-26.22	1	7	0	88	389.839	7	↓ MOL2 SDF SMILES Flexibase

23359501

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACK1-1-E	Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	181	0.31	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACK1_HUMAN	Q07912	Tyrosine Kinase Non-receptor Protein 2, Human	181	0.31	Binding ≤ 1μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	81	0.33	Binding ≤ 1μM
ACK1_HUMAN	Q07912	Tyrosine Kinase Non-receptor Protein 2, Human	181	0.31	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	81	0.33	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	2600	0.26	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)	3.61	8.13	-48.73	3	6	1	71	400.506	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.1	-45.31	3	6	1	67	400.506	6	↓ MOL2 SDF SMILES Flexibase

23363258

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)	3.18	9.04	-13.88	2	8	0	109	417.535	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.46	-32.94	3	8	1	110	418.543	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4471
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 = 4471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4471&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": "4471"        

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</script>

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