Protein profile

KP13_01972

FKBP-type 16 kDa peptidyl-prolyl cis-trans isomerase

Genome: KpKP13

Gene: AHE46411.1 fkpB Structure source: AlphaFold + ColabFold UniProt A0A0H3GMC8

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Amino acids 149

Annotations 2

Features 10

PDB binders 25

Druggability 0.567

Overview

Basic information about this protein and its source genome.

Accession: KP13_01972
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46411.1 fkpB
Status: annotated
Amino acids: 149
Structure source: AlphaFold + ColabFold

5.2.1.8

GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.0
Human E-value: 1.38e-06
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 51.773
DEG E-value: 7.39e-49
Localization: Cytoplasmic
ColabFold pLDDT: 81.9

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 0.567

Structure A0A0H3GMC8

Pocket Pocket 1

P2Rank 0.132

Structure A0A0H3GMC8

Pocket Pocket 1

ColabFold model

FPocket 0.468 · Pocket 8

P2Rank 0.261 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 124 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
13	142	Gene3D	G3DSA:3.10.50.40	-
13	142	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
73	129	FunFam	G3DSA:2.40.10.330:FF:000002	Peptidyl-prolyl cis-trans isomerase
73	129	Gene3D	G3DSA:2.40.10.330	-
3	149	PANTHER	PTHR47861	FKBP-TYPE PEPTIDYL-PROLYL CIS-TRANS ISOMERASE SLYD
8	72	ProSiteProfiles	PS50059	FKBP-type peptidyl-prolyl cis-trans isomerase domain profile.
8	72	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
5	143	SUPERFAMILY	SSF54534	FKBP-like
5	141	Pfam	PF00254	FKBP-type peptidyl-prolyl cis-trans isomerase
5	141	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain

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_A0A0H3GMC8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01972	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				0.567
7				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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.4	0.122

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
8				0.468
4				0.366
2				0.229

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				5.2	0.241

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.

175 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
001	1J4R	P62942	624.7 Da LogP 6.54 TPSA 87.2	2 viol.	✓ Clean	`COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@…`
587	1QPL	P62942	937.2 Da LogP 6.02 TPSA 192.5	3 viol.	✓ Clean	`CC[C@@H]1C=C([C@H]([C@@H](C[C@@H]([C@@H]2[C@H](…`
60Z	6OQA	P62942	609.8 Da LogP 5.16 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]2/C=C/C/C=C/C[C@H]([C@@…`
818	1FKD	P62942	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H…`
ARD	3FAP	P62942	980.3 Da LogP 8.32 TPSA 186.2	3 viol.	✓ Clean	`Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](O3)(C(=…`
BTB	4ODO	Q5SLE7	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BUQ	1D7J	P62942	88.1 Da LogP -0.04 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)CCO`
DSS	1D7I	P62942	124.2 Da LogP 0.69 TPSA 17.1	✓ Ro5	✓ Clean	`CSC[S@@](=O)C`
FK5	1TCO	P18203	804.0 Da LogP 4.64 TPSA 178.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
FKA	1A7X	P62942	941.2 Da LogP 5.38 TPSA 216.7	3 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
MLA	6OQA	P62942	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MR8	4DH0	P62942	928.2 Da LogP 6.83 TPSA 184.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C…`
MYR	1TCO	P18203	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
NH4	1D6O	P62942	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
OOZ	6YF3	P62942	778.0 Da LogP 3.82 TPSA 189.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C…`
OP5	6YF2	P62942	820.0 Da LogP 4.04 TPSA 195.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
OP8	6YF1	P62942	808.0 Da LogP 3.68 TPSA 190.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@H]2[C@](O2)(C[C@@H](C[C@@H]([C@@H]…`
PE8	6OQA	P62942	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
R27	6VCU	P62942	860.1 Da LogP 4.56 TPSA 202.7	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
RAP	1FAP	P62942	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H…`
SB1	1FKI	P62942	437.6 Da LogP 3.96 TPSA 90.0	✓ Ro5	✓ Clean	`CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C…`
SB3	1FKG	P62942	449.6 Da LogP 5.29 TPSA 63.7	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2cccc…`
SBX	1FKH	P62942	455.6 Da LogP 5.50 TPSA 63.7	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2cccc…`
SUB	1J4H	P62942	476.6 Da LogP 2.39 TPSA 92.8	✓ Ro5	✓ Clean	`CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)…`
TST	1J4I	P62942	414.5 Da LogP 1.72 TPSA 103.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC…`

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
GPI	P62942	11.00	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2`
CHEMBL5634031	P62942	10.52	675.9 Da LogP 3.40 TPSA 170.9	1 viol.	✓ Clean	`C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H…`
CHEMBL413	P62942	9.89	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL5935211	P62942	9.68	627.8 Da LogP 4.79 TPSA 130.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1CCCCCC(=O)[C@@H](C)[C@…`
CHEMBL5275279	P62942	9.57	1426.7 Da LogP 6.56 TPSA 338.4	3 viol.	✓ Clean	`COC1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[…`
CHEMBL4449096	P62942	9.52	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc…`
CHEMBL6063426	P62942	9.47	623.8 Da LogP 4.34 TPSA 130.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C(=O)[C@@H]…`
CHEMBL262778	P62942	9.40	967.3 Da LogP 6.20 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL4090599	P62942	9.35	498.4 Da LogP 3.61 TPSA 79.8	✓ Ro5	✓ Clean	`COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(…`
CHEMBL151727	P62942	9.30	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL5934171	P62942	9.29	613.8 Da LogP 5.61 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1CCCCCC[C@@H](C)[C@H](O…`
CHEMBL52035	P62942	9.22	849.1 Da LogP 3.98 TPSA 210.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL5758552	P62942	9.19	977.3 Da LogP 5.30 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(N[SH](=O)=O)C[…`
CHEMBL5765262	P62942	9.19	1038.3 Da LogP 5.61 TPSA 238.8	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](OCCCO)C[C@…`
CHEMBL5819479	P62942	9.19	1085.4 Da LogP 5.14 TPSA 275.7	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCCS…`
CHEMBL5822423	P62942	9.19	1059.3 Da LogP 4.61 TPSA 275.7	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCCS…`
CHEMBL5835485	P62942	9.19	1020.3 Da LogP 6.39 TPSA 218.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(OC2CC2)C[C@H]2…`
CHEMBL5838984	P62942	9.19	1021.3 Da LogP 5.24 TPSA 241.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@@H](NS(=O)(=O…`
CHEMBL5853787	P62942	9.19	1007.3 Da LogP 4.85 TPSA 241.6	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(=O)(=O)…`
CHEMBL5866833	P62942	9.19	1049.3 Da LogP 5.42 TPSA 247.7	3 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)NC1C[C@H]2CC[C@H](C)[C@](O)(O…`
CHEMBL5877457	P62942	9.19	1051.3 Da LogP 4.73 TPSA 250.8	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCO)…`
CHEMBL5891210	P62942	9.19	1126.5 Da LogP 5.91 TPSA 246.3	3 viol.	✓ Clean	`COCCOCCOCCOC1C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C…`
CHEMBL5897947	P62942	9.19	1007.3 Da LogP 4.85 TPSA 241.6	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@@H](NS(=O)(=O…`
CHEMBL5926284	P62942	9.19	1021.3 Da LogP 5.24 TPSA 241.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(=O)(=O)…`
CHEMBL5948930	P62942	9.19	1027.3 Da LogP 5.94 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(N[SH](=O)=O)C[…`
CHEMBL5984129	P62942	9.19	1067.3 Da LogP 4.91 TPSA 256.9	2 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)NC1C[C@H]2CC[C@H](C)[C@](O)(O…`
CHEMBL5986579	P62942	9.19	1109.4 Da LogP 5.28 TPSA 260.1	3 viol.	✓ Clean	`COCCOCCS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H](C)[C@](O…`
CHEMBL5994752	P62942	9.19	1033.4 Da LogP 6.91 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(C)(=O)=…`
CHEMBL2052020	P62942	9.15	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(/C)[C@@H](O)[C@@H](C)C[C@H](OC)[C…`
CHEMBL303852	P62942	9.15	794.0 Da LogP 3.05 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H…`
CHEMBL71458	P62942	9.11	776.0 Da LogP 5.50 TPSA 158.1	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL68027	P62942	9.10	790.0 Da LogP 4.25 TPSA 178.4	2 viol.	✓ Clean	`C=CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@…`
CHEMBL5782802	P62942	9.02	625.8 Da LogP 4.87 TPSA 133.6	1 viol.	✓ Clean	`CC[C@H](Cc1cccc(O)c1)[C@@H]1/C=C\C/C=C\C[C@@H](…`
CHEMBL151841	P62942	9.00	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL33094	P62942	9.00	358.5 Da LogP 2.73 TPSA 66.5	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1`
CHEMBL4276944	P62942	9.00	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL4280369	P62942	9.00	930.3 Da LogP 6.90 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4287849	P62942	9.00	884.2 Da LogP 6.56 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4291011	P62942	9.00	930.3 Da LogP 6.90 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4291053	P62942	9.00	1024.7 Da LogP 8.40 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL54189	P62942	9.00	601.7 Da LogP 6.23 TPSA 91.4	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL5763714	P62942	8.96	625.8 Da LogP 4.87 TPSA 133.6	1 viol.	✓ Clean	`CC[C@H](Cc1cccc(O)c1)[C@@H]1/C=C\C/C=C\C[C@@H](…`
CHEMBL280262	P62942	8.82	705.8 Da LogP 6.15 TPSA 139.3	2 viol.	✓ Clean	`C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c…`
CHEMBL4279943	P62942	8.82	949.2 Da LogP 7.28 TPSA 202.0	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL5757904	P62942	8.82	609.8 Da LogP 5.16 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C[C@@H](C)[…`
CHEMBL70822	P62942	8.80	778.0 Da LogP 4.08 TPSA 178.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL8597	P62942	8.80	792.0 Da LogP 4.47 TPSA 178.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
AP1	P62942	8.74	693.8 Da LogP 5.99 TPSA 139.3	2 viol.	✓ Clean	`CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCCC[C@H]2…`
CHEMBL48863	P62942	8.70	931.2 Da LogP 5.95 TPSA 196.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL50795	P62942	8.70	359.5 Da LogP 3.16 TPSA 63.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1`
CHEMBL437064	P62942	8.68	1035.3 Da LogP 7.42 TPSA 236.0	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL263776	P62942	8.62	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL170544	P62942	8.57	818.1 Da LogP 5.03 TPSA 178.4	3 viol.	✓ Clean	`C=CCO[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3C…`
CHEMBL303180	P62942	8.55	923.2 Da LogP 5.63 TPSA 192.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H…`
CHEMBL312157	P62942	8.55	487.6 Da LogP 3.91 TPSA 93.1	✓ Ro5	✓ Clean	`COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)…`
CHEMBL299136	P62942	8.54	939.2 Da LogP 6.16 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL150120	P62942	8.52	588.7 Da LogP 5.24 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL2058796	P62942	8.52	725.9 Da LogP 4.78 TPSA 136.7	2 viol.	✓ Clean	`COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2…`
CHEMBL300752	P62942	8.52	511.7 Da LogP 6.21 TPSA 63.7	2 viol.	✓ Clean	`O=C(C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc…`
CHEMBL423033	P62942	8.52	346.4 Da LogP 2.16 TPSA 76.6	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1`
CHEMBL4281041	P62942	8.52	950.2 Da LogP 7.54 TPSA 199.3	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL295372	P62942	8.49	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL432484	P62942	8.48	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL140442	P62942	8.47	930.2 Da LogP 5.96 TPSA 212.5	3 viol.	✓ Clean	`COC(=O)CC[C@H](CCO)C[C@@H](C)[C@@H]1CC(=O)[C@H]…`
CHEMBL405104	P62942	8.47	820.1 Da LogP 5.25 TPSA 178.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
RAD	P62942	8.46	928.2 Da LogP 6.57 TPSA 195.4	3 viol.	✓ Clean	`CCO[C@H]\1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N…`
CHEMBL419817	P62942	8.44	907.2 Da LogP 6.66 TPSA 172.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL216404	P62942	8.43	957.2 Da LogP 5.89 TPSA 224.5	3 viol.	✓ Clean	`COC(=O)N[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C…`
CHEMBL266848	P62942	8.42	707.8 Da LogP 6.38 TPSA 139.3	2 viol.	✓ Clean	`CCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(…`
CHEMBL5218737	P62942	8.41	896.2 Da LogP 6.41 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL51516	P62942	8.40	850.1 Da LogP 4.58 TPSA 204.7	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL5220794	P62942	8.38	814.1 Da LogP 5.70 TPSA 180.1	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5913279	P62942	8.38	814.1 Da LogP 5.70 TPSA 180.1	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL277083	P62942	8.36	719.8 Da LogP 6.38 TPSA 139.3	2 viol.	✓ Clean	`COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2C…`
CHEMBL4283828	P62942	8.35	957.2 Da LogP 5.89 TPSA 224.5	3 viol.	✓ Clean	`COC(=O)N[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(…`
CHEMBL368142	P62942	8.34	858.1 Da LogP 5.64 TPSA 191.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
CHEMBL5903622	P62942	8.32	595.8 Da LogP 4.77 TPSA 113.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C[C@@H](C)[…`
CHEMBL109950	P62942	8.30	553.7 Da LogP 6.52 TPSA 80.8	2 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1…`
CHEMBL2062149	P62942	8.30	778.0 Da LogP 3.82 TPSA 189.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL326881	P62942	8.30	572.7 Da LogP 6.10 TPSA 84.0	2 viol.	✓ Clean	`C=CCN(CC=C)C(=O)c1cccc([C@@H](CCc2ccccc2)OC(=O)…`
CHEMBL417192	P62942	8.30	491.7 Da LogP 5.94 TPSA 63.7	1 viol.	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)C…`
CHEMBL4279511	P62942	8.30	990.3 Da LogP 7.75 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL431360	P62942	8.29	893.1 Da LogP 6.65 TPSA 183.1	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL293155	P62942	8.28	882.1 Da LogP 6.70 TPSA 167.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL320478	P62942	8.26	633.7 Da LogP 5.97 TPSA 120.8	2 viol.	✓ Clean	`CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1…`
CHEMBL266912	P62942	8.25	953.2 Da LogP 6.16 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL277560	P62942	8.24	707.8 Da LogP 6.23 TPSA 139.3	2 viol.	✓ Clean	`COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(…`
CHEMBL435906	P62942	8.24	874.1 Da LogP 6.10 TPSA 178.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
DWT	P62942	8.24	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5218786	P62942	8.23	828.1 Da LogP 6.35 TPSA 169.1	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5830362	P62942	8.23	828.1 Da LogP 6.35 TPSA 169.1	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL118937	P62942	8.22	425.6 Da LogP 5.03 TPSA 54.5	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2cc…`
CHEMBL4283415	P62942	8.22	950.2 Da LogP 7.54 TPSA 199.3	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL170655	P62942	8.21	818.1 Da LogP 5.03 TPSA 178.4	3 viol.	✓ Clean	`C=CCO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]…`
CHEMBL5219513	P62942	8.19	928.2 Da LogP 6.31 TPSA 206.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5796581	P62942	8.19	898.2 Da LogP 6.68 TPSA 197.2	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL355620	P62942	8.18	832.1 Da LogP 5.42 TPSA 178.4	3 viol.	✓ Clean	`C=CC(C)O[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H…`
CHEMBL4084630	P62942	8.17	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C(O)[C@H](C)C[C@H](OC)[C@H]2O[…`
CHEMBL4102121	P62942	8.15	446.4 Da LogP 2.77 TPSA 69.7	✓ Ro5	✓ Clean	`C=C[C@H]1CN(CCNC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=…`
RRZ	P62942	8.15	447.3 Da LogP 2.63 TPSA 95.0	✓ Ro5	✓ Clean	`C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3c…`

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC3827029	1.000	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC2113934081	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC2387442	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC59545317	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC111923988	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CCCCC(=O)O`
ZINC117404097	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CCCCCCC(=O)O`
ZINC117404098	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CCCCCCC(=O)O`
ZINC14502370	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCC(=O)O`
ZINC14502373	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCC(=O)O`
ZINC85913299	0.708	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](O)CCCCC(=O)O`

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.