Protein profile

KP13_03495

Histone deacetylase superfamily protein

Genome: KpKP13

Gene: AHE45871.1 Structure source: Experimental + ColabFold UniProt A0A377Z5F6

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Amino acids 371

Annotations 5

Features 14

PDB binders 46

Druggability 0.974

Overview

Basic information about this protein and its source genome.

Accession: KP13_03495
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45871.1
Status: annotated
Amino acids: 371
Structure source: Experimental + ColabFold

3.5.1.-

GO:0004407 Removal of an acetyl group from a lysine residue in a histone. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0046872 Binding to a metal ion. GO:0040029 A process that modulates the frequency, rate or extent of gene expression through chromatin remodeling either by modifying higher order chromatin fiber structure, nucleosomal histones, or cytosine methylation of DNA. Once established, this regulation may be maintained over many cell divisions. It can also be heritable in the absence of the instigating signal.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.207
Human E-value: 2.04e-35
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.26

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 0.974

Structure 9GN6

Pocket Pocket 1

P2Rank 0.75

Structure 9GN7

Pocket Pocket 1

ColabFold model

FPocket 0.213 · Pocket 2

P2Rank 0.191 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 16 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.1.-

Gene Ontology (GO)

GO:0004407 Removal of an acetyl group from a lysine residue in a histone.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0046872 Binding to a metal ion.
GO:0040029 A process that modulates the frequency, rate or extent of gene expression through chromatin remodeling either by modifying higher order chromatin fiber structure, nucleosomal histones, or cytosine methylation of DNA. Once established, this regulation may be maintained over many cell divisions. It can also be heritable in the absence of the instigating signal.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
5	364	CDD	cd09996	HDAC_classII_1
39	327	Pfam	PF00850	Histone deacetylase domain
39	327	InterPro	IPR023801	Histone deacetylase domain
24	330	PANTHER	PTHR48252	HISTONE DEACETYLASE 2-RELATED
1	350	SUPERFAMILY	SSF52768	Arginase/deacetylase
1	350	InterPro	IPR023696	Ureohydrolase domain superfamily
259	269	PRINTS	PR01270	Histone deacetylase superfamily signature
259	269	InterPro	IPR000286	Histone deacetylase family
140	163	PRINTS	PR01270	Histone deacetylase superfamily signature
140	163	InterPro	IPR000286	Histone deacetylase family
174	189	PRINTS	PR01270	Histone deacetylase superfamily signature
174	189	InterPro	IPR000286	Histone deacetylase family
2	371	Gene3D	G3DSA:3.40.800.20	Histone deacetylase domain
2	371	InterPro	IPR037138	Histone deacetylase domain superfamily

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

4 + 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 9GN6	X-ray	1.95 Å	A	100.0% 1-371	PDBe RCSB PDBj File	Viewing
PDB 9GLB	X-ray	2.10 Å	C	100.0% 1-371	PDBe RCSB PDBj File	Loaded
PDB 9GN7	X-ray	2.18 Å	A	100.0% 1-371	PDBe RCSB PDBj File	Loaded
PDB 9GN1	X-ray	2.35 Å	A	100.0% 1-371	PDBe RCSB PDBj File	Loaded
ColabFold KP13_03495	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
1				0.974

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				11.55	0.616
2				0.88	0.003

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
2				0.213

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.1	0.104
2				2.56	0.073

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.

151 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
3YP	1ZZ3	Q70I53	157.2 Da LogP 1.46 TPSA 49.3	✓ Ro5	✓ Clean	`C1CCC(C1)CCC(=O)NO`
5OG	5EEN	F8W4B7	318.4 Da LogP 2.01 TPSA 95.5	✓ Ro5	✓ Clean	`c1ccc(cc1)NS(=O)(=O)c2cccc(c2)/C=C/C(=O)NO`
5OJ	5EF7	F8W4B7	314.3 Da LogP 1.37 TPSA 89.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO`
5OK	5EFB	F8W4B7	342.4 Da LogP 1.90 TPSA 95.5	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#CC=CC(=O)NO`
6DK	5G10	Q9HXM1	319.3 Da LogP 3.21 TPSA 69.6	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)CCCCCCC(C(F)(F)F)(O)O`
7H1	5G11	Q9HXM1	480.2 Da LogP 3.94 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(…`
9RB	5LI3	Q9HXM1	299.3 Da LogP 2.97 TPSA 91.9	✓ Ro5	Alert	`Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO`
A6I	6PZU	F8W4B7	484.6 Da LogP 2.27 TPSA 145.9	✓ Ro5	✓ Clean	`C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC…`
AGJ	5WGK	F8W4B7	328.4 Da LogP 1.37 TPSA 89.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO`
AH4	5WGL	F8W4B7	433.5 Da LogP 4.13 TPSA 107.5	✓ Ro5	✓ Clean	`c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O…`
BHO	6CSR	F8W4B7	137.1 Da LogP 0.81 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NO`
BTB	6DVM	F8W4B7	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
C65	5G3W	Q70I53	267.3 Da LogP 3.62 TPSA 74.0	✓ Ro5	Alert	`c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO`
CF3	2GH6	Q70I53	301.3 Da LogP 4.10 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F`
E1Z	5G0H	F8W4B7	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C…`
F0Z	6GJK	Q70I53	192.3 Da LogP 1.72 TPSA 24.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=NCCCN2)S`
F1Y	6CGP	A7YT55	310.4 Da LogP 3.15 TPSA 78.7	✓ Ro5	✓ Clean	`CCCc1c(n2ccccc2n1)Nc3ccc(cc3)C(=O)NO`
F9P	6CSQ	F8W4B7	143.2 Da LogP 1.07 TPSA 49.3	✓ Ro5	✓ Clean	`C1CCC(CC1)C(=O)NO`
FBJ	6CSS	F8W4B7	127.1 Da LogP 0.60 TPSA 49.3	✓ Ro5	✓ Clean	`C1CC=C(C1)C(=O)NO`
FBM	6CSP	F8W4B7	141.2 Da LogP 0.99 TPSA 49.3	✓ Ro5	✓ Clean	`C1CCC(=CC1)C(=O)NO`
FGY	6CW8	F8W4B7	525.6 Da LogP 1.28 TPSA 165.7	2 viol.	✓ Clean	`C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C…`
FKS	5EFH	F8W4B7	258.3 Da LogP 0.73 TPSA 78.5	✓ Ro5	✓ Clean	`C(CCC(C(F)(F)F)(O)O)CCNCCCN`
FLC	5WGL	F8W4B7	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
HB7	6DVN	F8W4B7	460.5 Da LogP 2.83 TPSA 102.0	✓ Ro5	✓ Clean	`CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)…`
HBG	6DVL	F8W4B7	437.5 Da LogP 3.51 TPSA 98.7	✓ Ro5	✓ Clean	`Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3…`
HBJ	6DVM	F8W4B7	460.5 Da LogP 3.46 TPSA 102.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3c…`
HBV	6DVO	F8W4B7	346.4 Da LogP 3.59 TPSA 52.6	✓ Ro5	✓ Clean	`CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3`
K70	5W5K	F8W4B7	350.4 Da LogP 2.31 TPSA 65.2	✓ Ro5	✓ Clean	`c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)…`
LBH	5EF8	F8W4B7	349.4 Da LogP 3.33 TPSA 77.2	✓ Ro5	Alert	`Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)/C=C/C(=O)NO`
MCM	5EFK	F8W4B7	175.2 Da LogP 1.68 TPSA 56.2	✓ Ro5	✓ Clean	`CC1=CC(=O)Oc2c1ccc(c2)N`
MLT	6GJK	Q70I53	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NH4	5EEF	F8W4B7	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
P5Y	6PYE	F8W4B7	510.5 Da LogP 3.70 TPSA 113.2	1 viol.	✓ Clean	`c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)…`
P6Y	6PZO	F8W4B7	339.3 Da LogP 2.15 TPSA 91.3	✓ Ro5	✓ Clean	`c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO`
P7D	6PZR	F8W4B7	349.4 Da LogP 1.31 TPSA 91.6	✓ Ro5	✓ Clean	`CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO`
P7J	6PZS	F8W4B7	302.4 Da LogP 2.97 TPSA 61.4	✓ Ro5	✓ Clean	`CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3)C(=O)N…`
P7V	6Q0Z	F8W4B7	283.1 Da LogP 2.22 TPSA 75.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2nc(co2)C(=O)NO)Br`
QCM	6UOC	F8W4B7	421.5 Da LogP 4.55 TPSA 90.9	✓ Ro5	✓ Clean	`CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)…`
QCP	6UO3	F8W4B7	312.4 Da LogP 3.18 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO`
QQD	6V79	F8W4B7	373.5 Da LogP 4.24 TPSA 65.5	✓ Ro5	✓ Clean	`CC1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)C(=O)N…`
QQG	6V7A	F8W4B7	351.5 Da LogP 2.79 TPSA 55.8	✓ Ro5	✓ Clean	`CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4`
R5G	6VNR	F8W4B7	325.3 Da LogP 1.93 TPSA 103.6	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O)NO`
SHH	1ZZ1	Q70I53	264.3 Da LogP 2.47 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)CCCCCCC(=O)NO`
UFJ	6WYQ	F8W4B7	390.2 Da LogP 3.08 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I`
UFS	6WYP	F8W4B7	477.6 Da LogP 4.44 TPSA 124.6	✓ Ro5	✓ Clean	`C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCC…`
W45	6MR5	F8W4B7	345.3 Da LogP 4.16 TPSA 34.0	✓ Ro5	✓ Clean	`c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS`

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
N9W	Q9Z2V5	8.36	335.4 Da LogP 2.80 TPSA 57.5	✓ Ro5	Alert	`CN1CCc2c(c3ccccc3n2Cc4ccc(cc4)C(=O)NO)C1`
CHEMBL4636622	Q9Z2V5	8.01	286.3 Da LogP 2.51 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1`
CHEMBL419758	Q9Z2V5	7.39	320.5 Da LogP 4.63 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1`
CHEMBL3970950	Q9Z2V5	7.34	217.2 Da LogP 1.05 TPSA 67.2	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2cccn2)cc1`
CHEMBL4784006	F8W4B7	7.13	360.2 Da LogP 2.43 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1`
CHEMBL236129	Q9Z2V5	7.11	378.5 Da LogP 3.83 TPSA 67.4	✓ Ro5	✓ Clean	`O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OCc1ccccc1`
CHEMBL5189146	Q9Z2V5	6.96	401.5 Da LogP 3.71 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1`
CHEMBL3693786	F8W4B7	6.81	468.0 Da LogP 4.79 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1…`
CHEMBL1934905	Q70I53	6.80	530.3 Da LogP 5.10 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL1934898	Q70I53	6.72	508.3 Da LogP 4.50 TPSA 78.4	1 viol.	✓ Clean	`CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)…`
CHEMBL1934892	Q70I53	6.68	514.7 Da LogP 4.60 TPSA 78.4	1 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL1934894	Q70I53	6.64	505.2 Da LogP 3.81 TPSA 102.2	1 viol.	✓ Clean	`N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)…`
CHEMBL1934896	Q70I53	6.58	508.3 Da LogP 4.56 TPSA 78.4	1 viol.	✓ Clean	`Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F…`
CHEMBL5192796	Q9Z2V5	6.58	325.4 Da LogP 2.12 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1`
CHEMBL5195750	Q9Z2V5	6.58	339.4 Da LogP 2.68 TPSA 55.8	✓ Ro5	✓ Clean	`CC(c1ccccc1)N1CCN(Cc2ccc(C(=O)NO)cc2)CC1`
CHEMBL1934891	Q70I53	6.57	494.2 Da LogP 4.25 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F…`
CHEMBL4452620	F8W4B7	6.57	312.4 Da LogP 3.36 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1`
CHEMBL1934908	Q70I53	6.54	580.3 Da LogP 6.25 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL2047684	Q70I53	6.51	360.2 Da LogP 0.54 TPSA 131.2	✓ Ro5	✓ Clean	`O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO`
CHEMBL2047685	Q70I53	6.51	374.2 Da LogP 0.93 TPSA 131.2	✓ Ro5	✓ Clean	`O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO`
CHEMBL5172611	Q9Z2V5	6.48	415.5 Da LogP 3.76 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1`
CHEMBL1934903	Q70I53	6.43	530.3 Da LogP 5.10 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL1934895	Q70I53	6.41	606.1 Da LogP 4.55 TPSA 78.4	1 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
AH7	Q9Z2V5	6.40	348.4 Da LogP 3.11 TPSA 87.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(=O)NO`
CHEMBL5175813	Q9Z2V5	6.37	443.6 Da LogP 4.54 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)…`
CHEMBL1934904	Q70I53	6.35	556.3 Da LogP 5.61 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL5193136	Q9Z2V5	6.24	429.6 Da LogP 4.15 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c…`
CHEMBL1934900	Q70I53	6.22	604.3 Da LogP 6.84 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL550625	Q70I53	6.22	334.3 Da LogP 4.95 TPSA 45.8	✓ Ro5	✓ Clean	`O=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)F`
CHEMBL561154	Q70I53	6.22	362.5 Da LogP 5.26 TPSA 60.4	1 viol.	Alert	`CCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O`
TSN	Q70I53	6.16	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C`
CHEMBL1934909	Q70I53	6.13	580.3 Da LogP 6.25 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL1934906	Q70I53	6.07	556.3 Da LogP 5.61 TPSA 78.4	2 viol.	✓ Clean	`O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…`
CHEMBL2425955	Q9Z2V5	—	321.3 Da LogP 2.21 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1`
CHEMBL4096623	Q9Z2V5	—	430.6 Da LogP 2.47 TPSA 112.4	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1`
CHEMBL4170768	Q9Z2V5	—	381.4 Da LogP 3.52 TPSA 110.4	✓ Ro5	✓ Clean	`CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc2cn[nH]c2c1`
CHEMBL4206537	Q9Z2V5	—	404.9 Da LogP 4.69 TPSA 71.3	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)…`
CHEMBL4215954	Q9Z2V5	—	388.4 Da LogP 4.18 TPSA 71.3	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)c…`
CHEMBL4218266	Q9Z2V5	—	400.4 Da LogP 4.05 TPSA 80.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)…`
CHEMBL4469488	Q9Z2V5	—	344.2 Da LogP 2.07 TPSA 104.5	✓ Ro5	✓ Clean	`O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1`
CHEMBL4550214	Q9Z2V5	—	415.4 Da LogP 2.57 TPSA 93.3	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc3…`
CHEMBL4777296	Q9Z2V5	—	386.5 Da LogP 2.07 TPSA 127.9	✓ Ro5	✓ Clean	`NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1`
CHEMBL478727	Q9Z2V5	—	354.4 Da LogP 3.17 TPSA 89.3	✓ Ro5	✓ Clean	`COc1ccc2cc(-c3cn(CCCCCC(=O)NO)nn3)ccc2c1`
CHEMBL4846435	Q9Z2V5	—	325.4 Da LogP 1.86 TPSA 95.7	✓ Ro5	✓ Clean	`NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1`
CHEMBL4867598	Q9Z2V5	—	378.4 Da LogP 2.48 TPSA 112.0	✓ Ro5	✓ Clean	`O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1…`
CHEMBL5076794	Q9Z2V5	—	381.4 Da LogP 2.50 TPSA 92.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1`
CHEMBL5089854	Q9Z2V5	—	401.5 Da LogP 2.44 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(CCCSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO`
CHEMBL5185866	Q9Z2V5	—	506.6 Da LogP 5.80 TPSA 89.0	2 viol.	✓ Clean	`COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC…`
CHEMBL5198026	Q9Z2V5	—	492.6 Da LogP 5.41 TPSA 89.0	1 viol.	✓ Clean	`COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCC(…`
CHEMBL5423557	Q9Z2V5	—	307.3 Da LogP 2.21 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1`
CHEMBL5437069	Q9Z2V5	—	281.3 Da LogP 1.71 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1`
CHEMBL5438457	Q9Z2V5	—	345.7 Da LogP 1.51 TPSA 104.2	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1`
CHEMBL5572911	Q9Z2V5	—	404.4 Da LogP 3.19 TPSA 95.7	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)cn3ccnc23…`
CLT	Q9Z2V5	—	164.2 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CCCC(=O)O`
N4R	Q9Z2V5	—	341.4 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2`

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
ZINC100014731	1.000	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1`
ZINC1543873	1.000	264.3 Da LogP 2.47 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(CCCCCCC(=O)Nc1ccccc1)NO`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1772574695	1.000	348.4 Da LogP 3.11 TPSA 87.1	✓ Ro5	✓ Clean	`O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1`
ZINC1772768823	1.000	415.4 Da LogP 2.57 TPSA 93.3	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc3…`
ZINC1775953406	1.000	344.2 Da LogP 2.07 TPSA 104.5	✓ Ro5	✓ Clean	`O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1`
ZINC1857642130	1.000	400.4 Da LogP 4.05 TPSA 80.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)…`
ZINC1891301	1.000	342.4 Da LogP 1.90 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(C=CC#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO`
ZINC1903858833	1.000	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C=CC(=O)NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1`
ZINC1903858835	1.000	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C=CC(=O)NO)=C[C@H](C)C(=O)c1ccc(N(C)C)cc1`
ZINC31262370	1.000	342.4 Da LogP 1.90 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(/C=C\C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO`
ZINC3826235	1.000	342.4 Da LogP 1.90 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO`
ZINC51951670	1.000	335.4 Da LogP 2.80 TPSA 57.5	✓ Ro5	Alert	`CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1`
ZINC5579377	1.000	302.4 Da LogP 2.58 TPSA 69.6	✓ Ro5	✓ Clean	`CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1`
ZINC95573398	1.000	341.4 Da LogP 3.64 TPSA 81.7	✓ Ro5	✓ Clean	`CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1`
ZINC166713691	0.875	270.3 Da LogP 1.70 TPSA 87.1	✓ Ro5	✓ Clean	`O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1`
ZINC14616791	0.852	324.4 Da LogP 4.60 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCCCCCC(=O)Nc1ccccc1)Nc1ccccc1`
ZINC84596120	0.840	335.4 Da LogP 2.80 TPSA 57.5	✓ Ro5	Alert	`CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1`
ZINC98023187	0.840	468.0 Da LogP 4.79 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1…`
ZINC1558609	0.833	248.4 Da LogP 4.43 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCc1ccccc1`
ZINC2575483	0.833	206.3 Da LogP 3.26 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1ccccc1`
ZINC2575484	0.833	220.3 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCc1ccccc1`
ZINC2575485	0.833	234.3 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCc1ccccc1`
ZINC108815643	0.828	440.3 Da LogP 4.81 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)…`
ZINC108646681	0.827	334.4 Da LogP 3.91 TPSA 65.1	✓ Ro5	Alert	`Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1`
ZINC39131473	0.822	327.4 Da LogP 2.48 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1`
ZINC79290803	0.816	310.4 Da LogP 3.42 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(NC(=O)[C@H](c2ccccc2)C(C)C)cc1`
ZINC79290805	0.816	310.4 Da LogP 3.42 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(NC(=O)[C@@H](c2ccccc2)C(C)C)cc1`
ZINC1807180	0.815	296.4 Da LogP 3.82 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1`
ZINC65748372	0.796	348.4 Da LogP 3.99 TPSA 54.1	✓ Ro5	Alert	`COC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1`
ZINC675082292	0.789	427.5 Da LogP 2.83 TPSA 100.3	✓ Ro5	Alert	`Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOS(C)(=O)…`
ZINC2382315727	0.782	349.4 Da LogP 3.10 TPSA 57.5	✓ Ro5	Alert	`Cc1cc(Cn2c3c(c4ccccc42)CN(C)CC3)ccc1C(=O)NO`
ZINC44138816	0.780	303.3 Da LogP 2.59 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1`
ZINC2648654	0.774	332.2 Da LogP 5.00 TPSA 29.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2)cc1`
ZINC99526	0.774	332.2 Da LogP 5.00 TPSA 29.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1`
ZINC144570595	0.769	334.4 Da LogP 3.46 TPSA 34.5	✓ Ro5	Alert	`COC(=O)c1ccc(Cn2c3c(c4ccccc42)CN(C)CC3)cc1`
ZINC2585505	0.769	240.3 Da LogP 3.76 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCc1ccc(-c2ccccc2)cc1`
ZINC12019886	0.767	297.4 Da LogP 3.93 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1`
ZINC14616789	0.767	249.3 Da LogP 3.05 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCC(=O)Nc1ccccc1`
ZINC260862	0.767	310.4 Da LogP 4.19 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1`
ZINC38788914	0.767	235.3 Da LogP 2.66 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCC(=O)Nc1ccccc1`
ZINC1772820534	0.766	316.8 Da LogP 3.41 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1`
ZINC5428080	0.760	250.3 Da LogP 2.50 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCc1cccc(CCCC(=O)O)c1`
ZINC142597	0.750	282.3 Da LogP 3.43 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCCC(=O)Nc1ccccc1)Nc1ccccc1`
ZINC188411	0.750	290.3 Da LogP 3.00 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)Nc1nc(-c2ccccc2)cs1`
ZINC19789571	0.750	323.4 Da LogP 2.36 TPSA 35.6	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1`
ZINC2528721	0.750	284.3 Da LogP 3.80 TPSA 45.8	✓ Ro5	✓ Clean	`O=C(CCCCCc1nc2ccccc2[nH]1)C(F)(F)F`
ZINC48603444	0.750	266.3 Da LogP 2.29 TPSA 83.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1`
ZINC188340174	0.745	338.3 Da LogP 2.82 TPSA 68.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1`
ZINC6908235	0.745	306.3 Da LogP 2.88 TPSA 72.0	✓ Ro5	✓ Clean	`COC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1`

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.