ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	ADME/T ≤ 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)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

601250

Analogs

3873371

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	16	0.45	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)	5.66	14.89	-38.35	1	2	1	19	398.766	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	14.38	-7.5	0	2	0	18	397.758	6	↓ MOL2 SDF SMILES Flexibase

3873371

Analogs

601250

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	16	0.45	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)	5.66	14.88	-35.99	1	2	1	19	398.766	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	14.37	-7.76	0	2	0	18	397.758	6	↓ MOL2 SDF SMILES Flexibase

2560264

Analogs

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Popular Name: K-252C K-252C

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
AMPH-1-B	Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	8000	0.30	Binding ≤ 10μM
CTRB1-3-E	Beta-chymotrypsin (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.29	Binding ≤ 10μM
GLI1-1-E	Zinc Finger Protein GLI1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.34	Binding ≤ 10μM
GLI2-1-E	Zinc Finger Protein GLI2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.32	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	61	0.42	Binding ≤ 10μM
KCC2A-1-E	CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2B-1-E	CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2D-1-E	CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KCC2G-1-E	CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	184	0.39	Binding ≤ 10μM
KGP1-1-E	CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	650	0.36	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCD1-2-E	Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCD3-2-E	Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCI-2-E	Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	680	0.36	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	2450	0.33	Binding ≤ 10μM
M3K11-1-E	Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.43	Binding ≤ 10μM
M3K9-1-E	Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	138	0.40	Binding ≤ 10μM
MYLK-1-E	Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	830	0.35	Binding ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	4800	0.31	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	4000	0.31	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	1720	0.34	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	3200	0.32	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)	3.63	6.35	-15.15	3	4	0	61	311.344	0	↓ MOL2 SDF SMILES Flexibase

27196434

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LACTB-1-E	Serine Beta-lactamase-like Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	66	0.48	Binding ≤ 10μM
AMPC-5-B	Beta-lactamase (cluster #5 Of 6), Bacterial	Bacteria	5	0.55	Binding ≤ 10μM
BLAT-3-B	Beta-lactamase TEM (cluster #3 Of 4), Bacterial	Bacteria	0	0.00	Binding ≤ 10μM
Q46991-1-B	IMI-1 (cluster #1 Of 1), Bacterial	Bacteria	8	0.54	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)	-0.26	2.61	-61.64	0	7	-1	87	304.307	2	↓ MOL2 SDF SMILES Flexibase

21786

Analogs

12339625
33673346

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Popular Name: SU 4312 SU 4312

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	10000	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)	3.23	7.2	-8.55	1	3	0	36	264.328	2	↓ MOL2 SDF SMILES Flexibase

2512068

Analogs

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KeyOrganics
- MS-9276
AKOS (make-on-demand)
- AKOS008496996

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	3000	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)	3.94	4.09	-9.34	3	4	0	65	320.32	3	↓ MOL2 SDF SMILES Flexibase

3874886

Analogs

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Popular Name: ROTTLERIN ROTTLERIN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.20	Binding ≤ 10μM
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5400	0.19	Binding ≤ 10μM
MAPK5-1-E	MAP Kinase-activated Protein Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.21	Binding ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	1800	0.21	Binding ≤ 10μM
AMPH-1-B	Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial	Bacteria	1200	0.22	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	700	0.23	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.20	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)	5.72	6.74	-17.62	5	8	0	145	516.546	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	6.99	-55.54	4	8	-1	147	515.538	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	7.53	-46.44	4	8	-1	147	515.538	6	↓ MOL2 SDF SMILES Flexibase

13473130

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	5000	0.46	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	5000	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)	4.46	4.62	-5.77	1	3	0	45	277.121	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	5.4	-38.1	0	3	-1	48	276.113	2	↓ MOL2 SDF SMILES Flexibase

3787060

Analogs

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Popular Name: Tazobactam Tazobactam

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A0ZX81-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	80	0.50	Binding ≤ 10μM
A1E3K9-1-B	Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial	Bacteria	10	0.56	Binding ≤ 10μM
A2RP81-1-B	PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	96	0.49	Binding ≤ 10μM
A4KCT8-1-B	Gil1 (cluster #1 Of 1), Bacterial	Bacteria	40	0.52	Binding ≤ 10μM
A8RR46-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	4	0.59	Binding ≤ 10μM
AMPC-5-B	Beta-lactamase (cluster #5 Of 6), Bacterial	Bacteria	190	0.47	Binding ≤ 10μM
B8R6A5-1-B	PenB Class A Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	500	0.44	Binding ≤ 10μM
BLA1-1-B	Beta-lactamase L1 (cluster #1 Of 3), Bacterial	Bacteria	110	0.49	Binding ≤ 10μM
BLAC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	290	0.46	Binding ≤ 10μM
BLAC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	297	0.46	Binding ≤ 10μM
BLAC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	510	0.44	Binding ≤ 10μM
BLAT-3-B	Beta-lactamase TEM (cluster #3 Of 4), Bacterial	Bacteria	60	0.51	Binding ≤ 10μM
BLAT-3-B	Beta-lactamase TEM (cluster #3 Of 4), Bacterial	Bacteria	90	0.49	Binding ≤ 10μM
BLKPC-1-B	Carbepenem-hydrolyzing Beta-lactamase KPC (cluster #1 Of 1), Bacterial	Bacteria	374	0.45	Binding ≤ 10μM
D1MIX9-1-B	Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial	Bacteria	60	0.51	Binding ≤ 10μM
Q2XPY6-1-B	Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial	Bacteria	2	0.61	Binding ≤ 10μM
Q46991-1-B	IMI-1 (cluster #1 Of 1), Bacterial	Bacteria	30	0.53	Binding ≤ 10μM
Q50H31-1-B	Class D Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	160	0.48	Binding ≤ 10μM
Q59401-1-B	Beta-lactamase Class C (cluster #1 Of 1), Bacterial	Bacteria	3400	0.38	Binding ≤ 10μM
Q6GWS8-1-B	Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial	Bacteria	240	0.46	Binding ≤ 10μM
Q6JP75-1-B	Carbapenem-hydrolizing Beta-lactamase SFC-1 (cluster #1 Of 1), Bacterial	Bacteria	6900	0.36	Binding ≤ 10μM
Q6W9J1-1-B	Beta-lactamase TEM (cluster #1 Of 1), Bacterial	Bacteria	60	0.51	Binding ≤ 10μM
Q6W9J1-1-B	Beta-lactamase TEM (cluster #1 Of 1), Bacterial	Bacteria	320	0.45	Binding ≤ 10μM
Q9EXV5-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	2	0.61	Binding ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	830	0.43	Functional ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	943	0.42	Functional ≤ 10μM
BLAT-1-B	Beta-lactamase TEM (cluster #1 Of 1), Bacterial	Bacteria	25	0.53	Functional ≤ 10μM
BLO1-1-B	Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial	Bacteria	4800	0.37	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)	-3.22	-0.82	-55.23	0	9	-1	125	299.288	3	↓ MOL2 SDF SMILES Flexibase

4521479

Analogs

12405071
17885922

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TPOR-1-E	Thrombopoietin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	10000	0.25	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)	2.83	-8.04	-52.86	2	7	-1	122	393.4	3	↓ MOL2 SDF SMILES Flexibase

34801951

Analogs

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Popular Name: USP) USP)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLAT-2-E	Choline Acetylase (cluster #2 Of 2), Eukaryotic	Eukaryotes	100	0.21	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.19	Binding ≤ 10μM
ENPP2-1-E	Autotaxin (cluster #1 Of 2), Eukaryotic	Eukaryotes	1890	0.17	Binding ≤ 10μM
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	650	0.19	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)	3.15	5.66	-122.53	4	12	-2	216	650.698	7	↓ MOL2 SDF SMILES Flexibase

13494220

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	5000	0.30	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	5000	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.86	11.13	-16.69	0	4	48	329.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	10.71	-10.45	0	4	48	329.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.50	11.7	-13.92	1	4	59	329.355	4	↓ MOL2 SDF SMILES Flexibase

4529848

Analogs

4712894
4787848

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	10000	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)	6.45	0.07	-5.67	0	2	0	34	393.316	0	↓ MOL2 SDF SMILES Flexibase

4712894

Analogs

4787848
4529848

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	3000	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)	6.45	0.54	-7.68	0	2	0	34	393.316	0	↓ MOL2 SDF SMILES Flexibase

1684448

Analogs

3526872
36774230

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-6-B	Beta-lactamase (cluster #6 Of 6), Bacterial	Bacteria	4000	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)	2.34	0.68	-15.58	4	8	0	123	326.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	1.45	-57.06	3	8	-1	126	325.304	5	↓ MOL2 SDF SMILES Flexibase

110550

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	2000	0.38	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	9.22	-10.38	1	2	0	33	309.415	2	↓ MOL2 SDF SMILES Flexibase

537805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Glyburide Glyburide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	49	0.31	Binding ≤ 10μM
ABCC8-1-E	Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
ABCC9-1-E	Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CTRA-3-E	Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
IRK11-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
IRK8-1-E	Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
KCND3-1-E	Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	8	0.34	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2	0.37	Functional ≤ 10μM
Z81047-1-O	Human T-cell Line (cluster #1 Of 2), Other	Other	1000	0.25	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)	4.40	5.51	-67.24	2	8	-1	120	493.005	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.40	4.95	-23.65	3	8	0	117	494.013	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	7.45	-21.59	3	8	0	114	494.013	8	↓ MOL2 SDF SMILES Flexibase

1468126

Analogs

19910946

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.35	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.37	Binding ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	7000	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)	4.64	8.67	-8.19	1	2	0	33	263.34	2	↓ MOL2 SDF SMILES Flexibase

2146508

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CTRC-2-E	Chymotrypsin C (cluster #2 Of 4), Eukaryotic	Eukaryotes	2500	0.29	Binding ≤ 10μM
DYR-3-E	Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	500	0.33	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)	6.46	-2.82	-17.64	1	5	0	67	473.819	4	↓ MOL2 SDF SMILES Flexibase

3869685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	6000	0.33	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	9800	0.32	Binding ≤ 10μM
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.47	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2470	0.36	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	6990	0.33	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7600	0.33	Binding ≤ 10μM
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2320	0.36	Binding ≤ 10μM
AK1CL-1-E	Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2850	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
CAH1-12-E	Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic	Eukaryotes	2680	0.35	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9390	0.32	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9030	0.32	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5410	0.34	Binding ≤ 10μM
CAH2-15-E	Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic	Eukaryotes	2540	0.36	Binding ≤ 10μM
CAH3-6-E	Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic	Eukaryotes	8100	0.32	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	7890	0.32	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6810	0.33	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	6170	0.33	Binding ≤ 10μM
CAH7-8-E	Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic	Eukaryotes	4840	0.34	Binding ≤ 10μM
CAH9-11-E	Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.40	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	12	0.50	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1540	0.37	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.35	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	440	0.40	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.36	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.36	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
P85B-2-E	PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PA21B-2-E	Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.47	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	473	0.40	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	7100	0.33	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1200	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.32	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	660	0.39	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4097	0.34	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.49	ADME/T ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	7500	0.33	Functional ≤ 10μM
Z102342-1-O	Liver (cluster #1 Of 1), Other	Other	6000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	8900	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8500	0.32	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	9600	0.32	Functional ≤ 10μM
Z81000-1-O	HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other	Other	2980	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5000	0.34	Functional ≤ 10μM
R1AB-1-V	Replicase Polyprotein 1ab (cluster #1 Of 1), Viral	Viruses	8100	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)	1.68	-2.9	-13.58	5	7	0	131	302.238	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	-2.61	-43.8	4	7	-1	134	301.23	1	↓ MOL2 SDF SMILES Flexibase

18516586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: U-90152S U-90152S

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CTRA-1-E	Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.37	Binding ≤ 10μM
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	3	0.37	Binding ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	8320	0.22	Binding ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	1	0.39	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	9	0.35	Functional ≤ 10μM
Z80295-7-O	MT4 (Lymphocytes) (cluster #7 Of 8), Other	Other	63	0.32	Functional ≤ 10μM
Z80897-1-O	H9 (T-lymphoid Cells) (cluster #1 Of 2), Other	Other	400	0.28	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	97	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
Hi High (pH 8-9.5)	2.88	5.58	-45.19	2	9	-1	112	455.564	6	↓ MOL2 SDF SMILES Flexibase

3797930

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-5-B	Beta-lactamase (cluster #5 Of 6), Bacterial	Bacteria	5000	0.22	Binding ≤ 10μM
AMPH-1-B	Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial	Bacteria	5000	0.22	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	33	0.32	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD-1-E	Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD1-2-E	Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCD3-2-E	Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCE-1-E	Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCG-1-E	Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCI-2-E	Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCL-2-E	Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCT-1-E	Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KPCZ-1-E	Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KS6A3-1-E	Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.34	Binding ≤ 10μM
KS6A5-1-E	Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
KS6B1-1-E	Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.33	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
SIRT1-1-E	NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5100	0.22	Binding ≤ 10μM
SIRT2-3-E	NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	800	0.26	Binding ≤ 10μM
SIRT3-2-E	NAD-dependent Deacetylase Sirtuin 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3700	0.23	Binding ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1960	0.24	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	840	0.26	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	1770	0.24	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)	3.47	10.08	-46.88	5	7	1	111	458.567	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	10.2	-15.14	4	7	0	110	457.559	7	↓ MOL2 SDF SMILES Flexibase

20241

Analogs

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Popular Name: Mefenamic acid Mefenamic acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CTRA-2-E	Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
MDHM-2-E	Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	3	0.66	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)	4.77	8.87	-53	1	3	-1	52	240.282	3	↓ MOL2 SDF SMILES Flexibase

3830569

Analogs

4554508
4554509
4554510
4554511
1169

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A0ZX81-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	1720	0.58	Binding ≤ 10μM
A1E3K9-1-B	Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial	Bacteria	70	0.72	Binding ≤ 10μM
A4KCT8-1-B	Gil1 (cluster #1 Of 1), Bacterial	Bacteria	9	0.80	Binding ≤ 10μM
A8RR46-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	85	0.71	Binding ≤ 10μM
AMPC-5-B	Beta-lactamase (cluster #5 Of 6), Bacterial	Bacteria	800	0.61	Binding ≤ 10μM
BLA1-1-B	Beta-lactamase L1 (cluster #1 Of 3), Bacterial	Bacteria	170	0.68	Binding ≤ 10μM
BLAC-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	80	0.71	Binding ≤ 10μM
BLAT-3-B	Beta-lactamase TEM (cluster #3 Of 4), Bacterial	Bacteria	800	0.61	Binding ≤ 10μM
BLO1-1-B	Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial	Bacteria	3200	0.55	Binding ≤ 10μM
D1MIX9-1-B	Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial	Bacteria	100	0.70	Binding ≤ 10μM
Q2XPY6-1-B	Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial	Bacteria	10	0.80	Binding ≤ 10μM
Q4TVR4-1-B	Beta-lactamase SHV-55 (cluster #1 Of 1), Bacterial	Bacteria	20	0.77	Binding ≤ 10μM
Q50H31-1-B	Class D Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	2000	0.57	Binding ≤ 10μM
Q6GWS8-1-B	Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial	Bacteria	8600	0.51	Binding ≤ 10μM
Q9EXV5-1-B	Beta-lactamase (cluster #1 Of 1), Bacterial	Bacteria	9	0.80	Binding ≤ 10μM
BLAT-1-B	Beta-lactamase TEM (cluster #1 Of 1), Bacterial	Bacteria	60	0.72	Functional ≤ 10μM
Z50212-1-O	Escherichia Coli (cluster #1 Of 7), Other	Other	40	0.74	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)	-2.42	-3.38	-49.41	1	6	-1	90	198.154	2	↓ MOL2 SDF SMILES Flexibase

596881

Analogs

607934
607971
643055
896740
3872945

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	325	0.38	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.43	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	431	0.37	ADME/T ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	24	0.44	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	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)	5.12	13.39	-39	1	3	1	28	382.698	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	12.87	-6.09	0	3	0	27	381.69	6	↓ MOL2 SDF SMILES Flexibase

643055

Analogs

896740
3872945
3944782
596881

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	325	0.38	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.43	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	431	0.37	ADME/T ≤ 10μM
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	24	0.44	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	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)	5.12	12.79	-38.94	1	3	1	28	382.698	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	12.28	-5.6	0	3	0	27	381.69	6	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	14.15	-35.65	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.63	-6.4	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

896740

Analogs

3944782
596881

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	13.6	-35.01	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.09	-6.46	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = AMPC_ECOLI
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 'AMPC\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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        "annotation.name": "AMPC_ECOLI"        

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