ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
BCR-1-E	Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	260	0.38	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.39	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.47	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.47	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.42	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	52	0.42	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.34	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	150	0.40	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1100	0.35	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.42	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	14	0.46	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.43	Binding ≤ 10μM
Z81057-4-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 4), Other	Other	0	0.00	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)	2.24	8.08	-10.14	3	7	0	98	319.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	8.38	-34.95	4	7	1	100	320.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4	-34.3	4	7	1	100	320.38	2	↓ MOL2 SDF SMILES Flexibase

36377992

Analogs

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Popular Name: VX-702 VX-702

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AVR2B-1-E	Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.34	Binding ≤ 10μM
MK09-1-E	C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.27	Binding ≤ 10μM
MK10-1-E	C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	780	0.29	Binding ≤ 10μM
MK11-1-E	MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.38	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
NLK-1-E	Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	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)	3.26	5.98	-25.03	4	6	0	102	404.323	4	↓ MOL2 SDF SMILES Flexibase

8581906

Analogs

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Popular Name: PP487 PP487

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Vendors

Chembo Pharma
- KB-80077

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.51	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	550	0.42	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.44	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	72	0.48	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	240	0.44	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	27	0.50	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.52	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	55	0.48	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)	2.62	5.36	-8.75	3	6	0	90	348.204	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.12	-43.42	2	6	-1	93	347.196	2	↓ MOL2 SDF SMILES Flexibase

36056301

Analogs

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Popular Name: PP242 PP242

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.39	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4400	0.33	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.33	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.49	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	408	0.39	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2200	0.34	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.43	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1300	0.36	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.39	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.11	-9.67	4	7	106	308.345	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.19	6.1	-14.78	6	7	108	310.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.6	-10.5	5	7	107	309.353	1	↓ MOL2 SDF SMILES Flexibase

64521265

Analogs

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Popular Name: PP30 PP30

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Chembo Pharma
- KB-80076

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.28	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	579	0.32	Binding ≤ 10μM
EPHB4-1-E	Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2910	0.29	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.29	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5700	0.27	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5800	0.27	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	680	0.32	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	990	0.31	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	339	0.34	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.28	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1680	0.30	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)	1.57	7.35	-20.22	3	8	0	111	381.465	4	↓ MOL2 SDF SMILES Flexibase

64539506

Analogs

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Popular Name: Torin 1 Torin 1

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.16	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.27	Binding ≤ 10μM
P3C2A-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	176	0.21	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	549	0.19	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	564	0.19	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6680	0.16	Binding ≤ 10μM
PK3C3-1-E	Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	533	0.20	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	250	0.21	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	564	0.19	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	171	0.21	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	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)	6.83	15.43	-21.37	0	7	0	71	607.636	5	↓ MOL2 SDF SMILES Flexibase

43154043

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	4000	0.27	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	90	0.35	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	92	0.35	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	9	0.40	Binding ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	730	0.31	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)	2.18	6.37	-11.32	3	10	0	124	380.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.63	-36.84	4	10	1	125	381.42	5	↓ MOL2 SDF SMILES Flexibase

71318831

Analogs

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Popular Name: TORIN 2 TORIN 2

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
P3C2A-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Subunit Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.33	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.33	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	18	0.34	Binding ≤ 10μM
PK3C3-1-E	Phosphatidylinositol 3-kinase Catalytic Subunit Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.35	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.34	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	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)	5.29	9.49	-15.63	2	5	0	74	432.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	10.02	-48.2	3	5	1	75	433.413	3	↓ MOL2 SDF SMILES Flexibase

13952160

Analogs

4798508

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Popular Name: 2-Aminopyridine 2-Aminopyridine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	8700	1.01	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1900	1.14	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2800	1.11	Binding ≤ 10μM
P4K2A-1-E	PI4-kinase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
P4K2B-1-E	PI4-kinase Type II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KA-1-E	PI4-kinase Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KB-2-E	PI4-kinase Beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	1.03	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)	0.52	1.48	-4.52	2	2	0	39	94.117	0	↓ MOL2 SDF SMILES Flexibase

87515

Analogs

1319977
4261785
4336853
4347645
12958512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	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)	0.08	-8.15	-10.95	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-8.01	-34.33	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

171553

Analogs

1319977
4261785
4336853
4347645
12958512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	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)	0.08	-7.5	-11.09	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-7.36	-38.79	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

3860533

Analogs

4261785
4336853
4347645
12958512
12958516

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	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)	0.08	-7.74	-11.54	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-7.59	-34.92	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

3860534

Analogs

4261785
4336853
4347645
12958512
12958516

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	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)	0.08	-8.22	-10.74	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-8.08	-34.06	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

1566904

Analogs

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Popular Name: DNC008818 DNC008818

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8200	0.47	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8200	0.47	Binding ≤ 10μM
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	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)	1.70	6.05	-7.92	2	5	0	70	203.249	1	↓ MOL2 SDF SMILES Flexibase

12513

Analogs

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Vendors

Synchem UG and Co KG
- co023

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	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)	2.21	-2.37	-8.63	2	5	0	69	217.276	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PI4KB_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PI4KB\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PI4KB_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "PI4KB_HUMAN"        

    });
</script>