Protein profile

KP13_05433

Enoyl-[acyl-carrier-protein] reductase [NADH]

Genome: KpKP13

Gene: AHE44976.1 fabI Structure source: Experimental + ColabFold UniProt A0A1Y0Q1M7

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Amino acids 262

Annotations 4

Features 17

PDB binders 17

Druggability 0.532

Overview

Basic information about this protein and its source genome.

Accession: KP13_05433
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44976.1 fabI
Status: annotated
Amino acids: 262
Structure source: Experimental + ColabFold

1.3.1.9

GO:0004318 Catalysis of the reaction: a 2,3-saturated acyl-[ACP] + NAD+ = a (2E)-enoyl-[ACP] + H+ + NADH. GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes. GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.928
Human E-value: 2.07e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 93.13
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 96.03

Selected Druggability evidence

PDB experimental structure

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.532

Structure 8JTP

Pocket Pocket 1

P2Rank 0.05

Structure 8JTP

Pocket Pocket 1

ColabFold model

FPocket 0.344 · Pocket 1

P2Rank 0.858 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 244 / 4744 genomes with a hit

Normalized 0.051

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1.3.1.9

Gene Ontology (GO)

GO:0004318 Catalysis of the reaction: a 2,3-saturated acyl-[ACP] + NAD+ = a (2E)-enoyl-[ACP] + H+ + NADH.
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
6	253	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	253	InterPro	IPR036291	NAD(P)-binding domain superfamily
6	253	CDD	cd05372	ENR_SDR
6	253	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
1	260	PIRSF	PIRSF000094	Enoyl-ACP_rdct
1	260	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
1	262	FunFam	G3DSA:3.40.50.720:FF:000054	Enoyl-[acyl-carrier-protein] reductase [NADH]
4	257	PANTHER	PTHR43159	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE
4	257	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
13	252	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
180	197	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
180	197	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
215	235	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
215	235	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	262	Gene3D	G3DSA:3.40.50.720	-

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 8JTP	X-ray	2.90 Å	A,B,C,D	100.0% 1-262	PDBe RCSB PDBj File	Viewing
ColabFold KP13_05433	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
25				0.435
34				0.236

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	6.84	0.351
2	3.62	0.135
3	3.54	0.131
4	3.48	0.127
5	2.79	0.086

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.344

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	16.75	0.786
2	1.8	0.034
3	1.71	0.03

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

127 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0WE	4JQC	P0AEK4	377.4 Da LogP 3.61 TPSA 75.4	✓ Ro5	✓ Clean	`Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4`
1S5	4BKU	A0A0H3HP34	314.4 Da LogP 4.19 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N`
654	1I2Z	P0AEK4	254.4 Da LogP 3.97 TPSA 17.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)Cn2cc(nc2)c3cccs3`
68O	5I7F	A0A0H3HP34	250.2 Da LogP 4.03 TPSA 29.5	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccccc2F)O`
69H	5I8W	A0A0H3HP34	302.4 Da LogP 5.75 TPSA 29.5	1 viol.	✓ Clean	`CCCCCCc1cc(c(cc1F)Oc2ccccc2C)O`
69J	5I9N	A0A0H3HP34	277.3 Da LogP 3.79 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O`
69K	5I9M	A0A0H3HP34	247.3 Da LogP 3.59 TPSA 42.4	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2cccnc2C)O`
826	1I30	P0AEK4	398.5 Da LogP 4.30 TPSA 65.7	✓ Ro5	Alert	`c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc…`
9W7	5I9L	A0A0H3HP34	311.7 Da LogP 4.45 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O`
AE6	4JX8	P0AEK4	385.4 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=…`
AYM	1LXC	P0AEK4	320.4 Da LogP 2.83 TPSA 64.2	✓ Ro5	✓ Clean	`Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3)N`
E9P	5I7S	A0A0H3HP34	214.3 Da LogP 3.75 TPSA 29.5	✓ Ro5	✓ Clean	`CCc1ccc(c(c1)O)Oc2ccccc2`
IDN	1MFP	P0AEK4	374.4 Da LogP 3.13 TPSA 67.2	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O…`
JA1	5I8Z	A0A0H3HP34	315.4 Da LogP 5.22 TPSA 72.6	1 viol.	✓ Clean	`CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]`
PV4	5I7V	A0A0H3HP34	228.3 Da LogP 4.14 TPSA 29.5	✓ Ro5	✓ Clean	`CCCc1ccc(c(c1)O)Oc2ccccc2`
TCL	1C14	P0AEK4	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`
ZAM	1LX6	P0AEK4	378.5 Da LogP 3.01 TPSA 71.6	✓ Ro5	✓ Clean	`CC(=O)N(C)Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL566647	P0AEK4	9.40	460.6 Da LogP 4.14 TPSA 74.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)…`
CHEMBL148515	P0AEK4	9.30	186.2 Da LogP 3.18 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1ccccc1Oc1ccccc1`
CHEMBL149009	P0AEK4	9.15	204.2 Da LogP 3.32 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(F)ccc1Oc1ccccc1`
CHEMBL586043	P0AEK4	9.15	444.5 Da LogP 3.67 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)…`
CHEMBL567711	P0AEK4	8.74	458.6 Da LogP 4.01 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL566665	P0AEK4	8.62	474.6 Da LogP 4.48 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL148755	P0AEK4	8.15	200.2 Da LogP 3.49 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1ccc(Oc2ccccc2)c(O)c1`
CHEMBL566043	P0AEK4	8.15	505.6 Da LogP 3.96 TPSA 78.0	1 viol.	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(…`
CHEMBL583197	P0AEK4	8.05	392.5 Da LogP 3.79 TPSA 57.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)sc2ccccc12`
CHEMBL567520	P0AEK4	7.92	376.5 Da LogP 4.04 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)oc2ccccc12`
CHEMBL565647	P0AEK4	7.85	376.5 Da LogP 3.32 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12`
CHEMBL567313	P0AEK4	7.85	392.5 Da LogP 4.50 TPSA 57.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)sc2ccccc12`
CHEMBL576646	P0AEK4	7.80	390.5 Da LogP 3.71 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc…`
CHEMBL571088	P0AEK4	7.77	443.6 Da LogP 3.11 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCN…`
CHEMBL566666	P0AEK4	7.62	492.6 Da LogP 4.62 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL567084	P0AEK4	7.60	424.5 Da LogP 4.17 TPSA 74.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2cc…`
CHEMBL567931	P0AEK4	7.60	390.4 Da LogP 3.56 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2cc…`
CHEMBL567710	P0AEK4	7.54	390.4 Da LogP 2.85 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2cc…`
CHEMBL567311	P0AEK4	7.52	404.5 Da LogP 3.24 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2c…`
CHEMBL570866	P0AEK4	7.41	390.4 Da LogP 2.85 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2cc…`
CHEMBL568359	P0AEK4	7.26	492.6 Da LogP 3.76 TPSA 84.0	✓ Ro5	✓ Clean	`CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2…`
RQN	P0AEK4	7.24	293.3 Da LogP 3.12 TPSA 72.5	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccc(cc2F)C(=O)N)O`
CHEMBL566655	P0AEK4	7.19	391.5 Da LogP 4.16 TPSA 62.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccc…`
CHEMBL2178300	P0AEK4	6.96	274.3 Da LogP 4.09 TPSA 46.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1`
CHEMBL3623422	P0AEK4	6.96	355.8 Da LogP 4.72 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O`
CHEMBL2178315	P0AEK4	6.92	284.1 Da LogP 3.48 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(Br)ccc1Oc1cccc(F)n1`
CHEMBL566443	P0AEK4	6.87	389.5 Da LogP 3.00 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O…`
CHEMBL44183	P0AEK4	6.86	374.4 Da LogP 3.13 TPSA 67.2	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)…`
CHEMBL2178292	P0AEK4	6.85	310.3 Da LogP 3.29 TPSA 63.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)c(O)c1`
CHEMBL3623402	P0AEK4	6.85	327.8 Da LogP 4.89 TPSA 55.2	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O`
CHEMBL2178295	P0AEK4	6.82	416.5 Da LogP 3.80 TPSA 88.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(=O)(=O)NCCc3ccccn3)cc2F)c(O)c1`
CHEMBL2178312	P0AEK4	6.80	229.3 Da LogP 3.33 TPSA 55.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccccc2N)c(O)c1`
CHEMBL2178307	P0AEK4	6.64	258.3 Da LogP 4.15 TPSA 38.7	✓ Ro5	✓ Clean	`CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1`
CHEMBL2178294	P0AEK4	6.62	353.4 Da LogP 3.57 TPSA 75.6	✓ Ro5	✓ Clean	`CCCNS(=O)(=O)c1ccc(Oc2ccc(CC)cc2O)c(F)c1`
CHEMBL567910	P0AEK4	6.48	389.5 Da LogP 2.29 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O…`
CHEMBL5274978	P0AEK4	6.47	392.7 Da LogP 5.76 TPSA 22.0	1 viol.	✓ Clean	`Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O`
CHEMBL2178311	P0AEK4	6.42	378.4 Da LogP 3.28 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(=O)(=O)CCC3OCCO3)cc2)c(O)c1`
IMJ	P44432	6.41	388.5 Da LogP 3.44 TPSA 67.2	✓ Ro5	Alert	`Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=…`
CHEMBL3623421	P0AEK4	6.40	341.8 Da LogP 4.71 TPSA 51.3	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O`
CHEMBL5276897	P0AEK4	6.40	364.3 Da LogP 5.16 TPSA 22.0	1 viol.	✓ Clean	`Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O`
CHEMBL71861	P0AEK4	6.38	398.5 Da LogP 4.30 TPSA 65.7	✓ Ro5	Alert	`O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc2…`
CHEMBL5268765	P0AEK4	6.37	439.1 Da LogP 5.05 TPSA 42.2	1 viol.	✓ Clean	`O=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl`
CHEMBL2178320	P0AEK4	6.33	287.2 Da LogP 3.82 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(CC(F)(F)F)ccc1Oc1cccc(F)n1`
CHEMBL2178327	P0AEK4	6.26	239.6 Da LogP 3.37 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1cccc(F)n1`
CHEMBL2178319	P0AEK4	6.24	261.3 Da LogP 3.92 TPSA 42.4	✓ Ro5	✓ Clean	`CC(C)Cc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178317	P0AEK4	6.23	233.2 Da LogP 3.28 TPSA 42.4	✓ Ro5	✓ Clean	`CCc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178310	P0AEK4	6.09	292.4 Da LogP 3.15 TPSA 63.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(O)c1`
CHEMBL566654	P0AEK4	6.08	389.5 Da LogP 3.30 TPSA 90.1	✓ Ro5	Alert	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)[nH]c…`
CHEMBL2178293	P0AEK4	6.07	311.3 Da LogP 2.53 TPSA 89.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c(O)c1`
CHEMBL2178298	P0AEK4	6.07	289.3 Da LogP 4.71 TPSA 41.5	✓ Ro5	✓ Clean	`CCCNc1ccc(Oc2ccc(CC)cc2O)c(F)c1`
CHEMBL2178321	P0AEK4	6.07	285.2 Da LogP 4.25 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1`
CHEMBL2178318	P0AEK4	6.01	247.3 Da LogP 3.67 TPSA 42.4	✓ Ro5	✓ Clean	`CCCc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178297	P0AEK4	6.00	305.3 Da LogP 3.68 TPSA 61.7	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1`
CC9	P0AEK4	—	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)…`
CHEMBL142652	P0AEK4	—	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
CHEMBL1652621	A0A0H3HP34	—	375.4 Da LogP 3.69 TPSA 75.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccc…`
CHEMBL453805	P0AEK4	—	270.3 Da LogP 3.88 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)=CCOc1c2occc2cc2ccc(=O)oc12`
GEN	P0AEK4	—	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O`
H3P	P0AEK4	—	406.9 Da LogP 6.61 TPSA 40.5	1 viol.	✓ Clean	`c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl`
LU2	P0AEK4	—	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC108555676	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC142857948	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC15919781	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC169302856	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC169302857	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC17255287	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC18185774	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC1857524379	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[…`
ZINC1857743026	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1857795423	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C…`
ZINC18825330	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12`
ZINC1904	1.000	270.3 Da LogP 3.88 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)=CCOc1c2occc2cc2ccc(=O)oc12`
ZINC197955697	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC21983181	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC238785594	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC253527835	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2…`
ZINC31261437	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC3881959	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC3881960	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC3881961	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC3881962	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC39205864	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC4098633	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC43207055	1.000	293.3 Da LogP 3.12 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F`
ZINC65748638	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC899166	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC899824	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC96032072	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC2356428976	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O`
ZINC34581303	0.912	234.3 Da LogP 1.96 TPSA 63.6	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(C)=O)ccc1O`
ZINC5543044	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O`
ZINC1903857764	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O`
ZINC31430198	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430201	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430204	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC5115722	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC283707	0.850	294.3 Da LogP 4.68 TPSA 58.9	✓ Ro5	✓ Clean	`Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1`
ZINC13783853	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](…`
ZINC13783854	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O…`
ZINC2265347505	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[…`
ZINC2265347506	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)…`
ZINC248246468	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](…`
ZINC253613484	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H]…`
ZINC3978768	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H]…`
ZINC14516509	0.822	286.3 Da LogP 2.86 TPSA 72.8	✓ Ro5	✓ Clean	`C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO`
ZINC31159448	0.818	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)…`
ZINC38322005	0.818	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)…`
ZINC304562	0.811	333.1 Da LogP 3.63 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Br)cc2)coc2cc(O)cc(O)c12`
ZINC5731170	0.811	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12`
ZINC5997152	0.811	272.2 Da LogP 3.01 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(F)cc2)coc2cc(O)cc(O)c12`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.