ZINC 12

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	8160	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)	4.16	8.6	-14.97	1	4	0	49	355.265	3	↓ MOL2 SDF SMILES Flexibase

1103944

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	8160	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)	4.16	8.54	-11.62	1	4	0	49	355.265	3	↓ MOL2 SDF SMILES Flexibase

4814419

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4814420

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	5100	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)	3.11	9.65	-14.17	0	4	0	41	312.413	2	↓ MOL2 SDF SMILES Flexibase

4814420

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4814419

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	5100	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)	3.11	9.63	-18.77	0	4	0	41	312.413	2	↓ MOL2 SDF SMILES Flexibase

309761

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1350	0.37	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)	3.53	-1.01	-11.18	1	4	0	49	320.82	3	↓ MOL2 SDF SMILES Flexibase

309764

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1350	0.37	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)	3.53	-0.95	-13.87	1	4	0	49	320.82	3	↓ MOL2 SDF SMILES Flexibase

210352

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3518734
34668635
34668639
34668642
34668643

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	9430	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)	3.57	-1.23	-8.71	0	3	0	23	314.816	2	↓ MOL2 SDF SMILES Flexibase

288381

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34668644

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	990	0.37	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)	3.97	10.17	-9.74	0	3	0	24	328.843	2	↓ MOL2 SDF SMILES Flexibase

47043

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	9740	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)	3.31	-0.83	-8.44	0	3	0	23	318.779	2	↓ MOL2 SDF SMILES Flexibase

673286

Analogs

34668104

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1850	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)	4.19	1.4	-9.13	0	3	0	23	362.395	3	↓ MOL2 SDF SMILES Flexibase

84477

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	6730	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)	3.80	-1.68	-10.3	0	3	0	23	335.234	2	↓ MOL2 SDF SMILES Flexibase

327248

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	7740	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)	4.13	0.91	-7.1	0	2	0	20	313.828	3	↓ MOL2 SDF SMILES Flexibase

1295794

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5102934
19933512
34682406
631090

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	5160	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	1.37	-8.45	0	2	0	20	293.41	3	↓ MOL2 SDF SMILES Flexibase

1230195

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	7390	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)	3.91	1.38	-8.42	0	2	0	20	293.41	3	↓ MOL2 SDF SMILES Flexibase

28872223

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AKOS (make-on-demand)
- AKOS008663839

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	90	0.37	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)	3.91	10.6	-11.71	0	3	0	24	354.453	2	↓ MOL2 SDF SMILES Flexibase

17087339

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20917528
23309265
23309269
72091836

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1890	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)	4.75	12.71	-10.61	0	3	0	24	406.476	4	↓ MOL2 SDF SMILES Flexibase

19928958

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23303993
23303995
8250067

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	2040	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)	4.30	12.05	-10.79	0	3	0	24	392.449	4	↓ MOL2 SDF SMILES Flexibase

4740635

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1600	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	7.44	-11.92	1	5	0	59	350.846	4	↓ MOL2 SDF SMILES Flexibase

4740636

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1600	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	7.5	-15.45	1	5	0	59	350.846	4	↓ MOL2 SDF SMILES Flexibase

851723

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	890	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)	3.66	-1.62	-11.11	1	4	0	49	365.271	3	↓ MOL2 SDF SMILES Flexibase

851724

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	890	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)	3.66	-1.57	-13.72	1	4	0	49	365.271	3	↓ MOL2 SDF SMILES Flexibase

4487712

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4487713

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1490	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)	3.13	0.71	-15.54	1	4	0	49	322.355	3	↓ MOL2 SDF SMILES Flexibase

4487713

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4487712

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1490	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)	3.13	0.59	-12.4	1	4	0	49	322.355	3	↓ MOL2 SDF SMILES Flexibase

8816058

Analogs

8816436
6700929

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	3140	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)	3.70	8.84	-13.45	1	4	0	49	314.429	3	↓ MOL2 SDF SMILES Flexibase

8816436

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6700929

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	3140	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)	3.70	8.93	-16.36	1	4	0	49	314.429	3	↓ MOL2 SDF SMILES Flexibase

20357436

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ZereneX Building Blocks
- E/1123165
Scientific Exchange
- M-962631

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	400	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)	4.36	11.27	-11.49	0	3	0	24	368.48	2	↓ MOL2 SDF SMILES Flexibase

318537

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5094315

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	6260	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)	3.81	1.11	-8.9	0	3	0	23	348.368	3	↓ MOL2 SDF SMILES Flexibase

14959298

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Scientific Exchange (make on demand)
- M-818009
Otava (Virtual)
- 3385182

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	3510	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)	3.75	8.53	-14.3	1	4	0	49	354.372	4	↓ MOL2 SDF SMILES Flexibase

14959302

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Vendors

Scientific Exchange (make on demand)
- M-818009
Otava (Virtual)
- 3385182

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	3510	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)	3.75	8.51	-11.5	1	4	0	49	354.372	4	↓ MOL2 SDF SMILES Flexibase

48204

Analogs

42165805

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	970	0.37	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)	3.93	8.93	-13.1	1	4	0	49	334.847	3	↓ MOL2 SDF SMILES Flexibase

51492080

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	970	0.37	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)	3.93	8.99	-15.92	1	4	0	49	334.847	3	↓ MOL2 SDF SMILES Flexibase

758204

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	6050	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)	4.43	-1.85	-9.16	0	3	0	23	369.679	2	↓ MOL2 SDF SMILES Flexibase

196130

Analogs

830012
23143163
34668629
34668634

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	3070	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)	3.60	-1.23	-8.45	0	3	0	23	314.816	2	↓ MOL2 SDF SMILES Flexibase

102780

Analogs

5918152

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	4070	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	0.77	-14.52	1	6	0	84	341.15	4	↓ MOL2 SDF SMILES Flexibase

38812

Analogs

853561
5881744
25464741

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	2140	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)	4.98	-0.07	-17.12	1	5	0	74	346.795	3	↓ MOL2 SDF SMILES Flexibase

102894

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Popular Name: DNC009897 DNC009897

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	8710	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	1.03	-11.37	1	5	0	74	325.151	3	↓ MOL2 SDF SMILES Flexibase

38831

Analogs

483247
38830

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	4370	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)	3.59	1.46	-18.12	1	6	0	78	313.357	6	↓ MOL2 SDF SMILES Flexibase

103151

Analogs

6302692
6329455
6524606

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	6170	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)	4.02	0.66	-16.37	1	5	0	74	311.124	3	↓ MOL2 SDF SMILES Flexibase

473688

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
INHA-2-B	Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial	Bacteria	1820	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)	2.94	1.08	-18.47	1	7	0	101	346.364	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = INHA-2-B
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'INHA-2-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=INHA-2-B&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "INHA-2-B",        
        "target.type": "B10"        

    });
</script>