Protein profile

KP13_05135

Multidrug resistance protein mdtK

Genome: KpKP13

Gene: mdtK AHE44254.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GP79

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Amino acids 457

Annotations 4

Features 51

PDB binders 2

Druggability 0.827

Overview

Basic information about this protein and its source genome.

Accession: KP13_05135
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: mdtK AHE44254.1
Status: annotated
Amino acids: 457
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out). GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 22.727
Human E-value: 7.92e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 44.323
DEG E-value: 5.37e-132
Localization: CytoplasmicMembrane
ColabFold pLDDT: 75.19

Selected Druggability evidence

AlphaFold / UniProt model

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 0.827

Structure A0A0H3GP79

Pocket Pocket 19

P2Rank 0.952

Structure A0A0H3GP79

Pocket Pocket 1

ColabFold model

FPocket 0.96 · Pocket 13

P2Rank 0.973 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 119 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).
GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

51 records

Show feature table

Start	End	DB	Term	Name
351	373	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
280	301	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	188	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
387	407	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
73	91	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	445	CDD	cd13131	MATE_NorM_like
22	29	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
348	366	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	52	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	455	PIRSF	PIRSF006603	DinF
7	455	InterPro	IPR002528	Multi antimicrobial extrusion protein
17	422	NCBIfam	TIGR00797	MATE family efflux transporter
17	422	InterPro	IPR002528	Multi antimicrobial extrusion protein
1	457	Hamap	MF_00400	Multidrug resistance protein MdtK [mdtK].
1	457	InterPro	IPR022913	Multidrug resistance protein MdtK
337	347	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
189	212	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
245	268	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
128	147	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	29	Phobius	SIGNAL_PEPTIDE	Signal peptide region
160	180	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	336	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
386	408	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
11	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
44	66	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
114	132	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
247	269	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
418	440	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
279	301	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
302	312	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
190	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
439	457	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
408	418	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	10	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
8	441	PANTHER	PTHR43298	MULTIDRUG RESISTANCE PROTEIN NORM-RELATED
133	149	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
367	386	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
313	336	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	177	Pfam	PF01554	MatE
17	177	InterPro	IPR002528	Multi antimicrobial extrusion protein
244	405	Pfam	PF01554	MatE
244	405	InterPro	IPR002528	Multi antimicrobial extrusion protein
53	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
419	438	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
269	279	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
213	244	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
91	113	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
150	160	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
92	113	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GP79	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05135	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
19				0.827
21				0.316
1				0.267
7				0.219

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	14.97	0.74
2	13.79	0.699
3	11.89	0.63
4	7.15	0.372
5	1.8	0.034

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
13				0.96
3				0.881
9				0.652
31				0.291

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	37.22	0.957
2	3.11	0.104
3	1.96	0.041
4	1.73	0.031
5	1.6	0.025

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.

66 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
4YH	5C6P	Q5F9J8	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
OLC	6Z70	O66528	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`

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
CHEMBL46	Q96FL8	7.52	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O`
STI	Q96FL8	7.40	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
RIT	Q96FL8	7.10	721.0 Da LogP 5.91 TPSA 145.8	2 viol.	✓ Clean	`CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@…`
CP6	Q8K0H1	6.84	248.7 Da LogP 2.52 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl`
MIX	Q96FL8	6.72	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCN…`
PNT	Q96FL8	6.39	340.4 Da LogP 2.88 TPSA 118.2	✓ Ro5	✓ Clean	`c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N`
CHEMBL87563	Q96FL8	6.30	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1`
CHEMBL360861	Q96FL8	6.19	405.5 Da LogP 0.33 TPSA 122.6	✓ Ro5	✓ Clean	`Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n…`
CHEMBL790	Q96FL8	6.16	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CHEMBL902	Q96FL8	6.12	337.5 Da LogP -0.77 TPSA 175.8	✓ Ro5	✓ Clean	`NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1`
CHEMBL224214	P37340	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL284328	P37340	—	394.3 Da LogP 1.14 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]`
CHEMBL402140	P37340	—	479.0 Da LogP 6.77 TPSA 63.8	1 viol.	✓ Clean	`CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC…`
CPF	P37340	—	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4`

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
ZINC1501016272	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016315	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1530775	1.000	340.4 Da LogP 2.88 TPSA 118.2	✓ Ro5	✓ Clean	`N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1`
ZINC161387	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC1705403	1.000	354.5 Da LogP 3.27 TPSA 118.2	✓ Ro5	✓ Clean	`N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1`
ZINC19632618	1.000	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(…`
ZINC2002226	1.000	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1`
ZINC20220	1.000	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
ZINC2038077522	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2038077523	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC221534416	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
ZINC32840893	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840894	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840901	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840902	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840904	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC34034041	1.000	368.5 Da LogP 3.66 TPSA 118.2	✓ Ro5	✓ Clean	`N=C(N)c1ccc(OCCCCCCCOc2ccc(C(=N)N)cc2)cc1`
ZINC3794794	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
ZINC4448	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC538083	1.000	405.5 Da LogP 0.33 TPSA 122.6	✓ Ro5	✓ Clean	`Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n…`
ZINC57464	1.000	248.7 Da LogP 2.52 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1`
ZINC725433050	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC75126	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC98208566	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO`
ZINC119632	0.971	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC32840885	0.943	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467566	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467567	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC29045599	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC4557100	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC4557101	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC5819989	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC5819990	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC85425978	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC29045446	0.892	352.5 Da LogP 4.47 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO`
ZINC22056448	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC1665564	0.875	312.4 Da LogP 2.10 TPSA 118.2	✓ Ro5	✓ Clean	`N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1`
ZINC21981222	0.845	479.6 Da LogP 4.25 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2…`
ZINC45322860	0.833	360.3 Da LogP 1.01 TPSA 118.9	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(F)c21`

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.