Protein profile

KP13_02055

Queuine tRNA-ribosyltransferase

Genome: KpKP13

Gene: AHE46058.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GJ23

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Amino acids 388

Annotations 8

Features 14

PDB binders 61

Druggability 0.64

Overview

Basic information about this protein and its source genome.

Accession: KP13_02055
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46058.1
Status: annotated
Amino acids: 388
Structure source: AlphaFold + ColabFold

2.4.2.29

GO:0016763 Catalysis of the transfer of a pentosyl group from one compound (donor) to another (acceptor). GO:0008479 Catalysis of the reaction: guanosine34 in tRNA + queuine = guanine + queuosine34 in tRNA. GO:0101030 OBSOLETE. The modification of a tRNA anticodon loop by replacing guanine with queuonine. Reaction is tRNA guanine + queuine = tRNA queuine + guanine. GO:0006400 The covalent alteration of one or more nucleotides within a tRNA molecule to produce a tRNA molecule with a sequence that differs from that coded genetically. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.889
Human E-value: 6.42e-40
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 81.746
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.15

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 0.64

Structure A0A0H3GJ23

Pocket Pocket 1

P2Rank 0.908

Structure A0A0H3GJ23

Pocket Pocket 1

ColabFold model

FPocket 0.677 · Pocket 1

P2Rank 0.888 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1488 / 4744 genomes with a hit

Normalized 0.314

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.4.2.29

Gene Ontology (GO)

GO:0016763 Catalysis of the transfer of a pentosyl group from one compound (donor) to another (acceptor).
GO:0008479 Catalysis of the reaction: guanosine34 in tRNA + queuine = guanine + queuosine34 in tRNA.
GO:0101030 OBSOLETE. The modification of a tRNA anticodon loop by replacing guanine with queuonine. Reaction is tRNA guanine + queuine = tRNA queuine + guanine.
GO:0006400 The covalent alteration of one or more nucleotides within a tRNA molecule to produce a tRNA molecule with a sequence that differs from that coded genetically.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.
GO:0008616 The chemical reactions and pathways resulting in the formation of queuosines, a series of nucleosides found in position 34 of tRNA and having an additional pentenyl ring added via an NH group to the methyl group of 7-methylguanosine. The pentenyl ring may carry other substituents. The wobble nucleoside of the tRNA sequence (position 34) corresponds to the first position of the anticodon.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
24	377	Pfam	PF01702	Queuine tRNA-ribosyltransferase
24	377	InterPro	IPR002616	tRNA-guanine(15) transglycosylase-like
16	381	NCBIfam	TIGR00449	tRNA-guanine transglycosylase
16	381	InterPro	IPR002616	tRNA-guanine(15) transglycosylase-like
3	381	Gene3D	G3DSA:3.20.20.105	-
3	381	InterPro	IPR036511	Queuine tRNA-ribosyltransferase-like
14	382	FunFam	G3DSA:3.20.20.105:FF:000001	Queuine tRNA-ribosyltransferase
14	383	PANTHER	PTHR46499	QUEUINE TRNA-RIBOSYLTRANSFERASE
14	377	Hamap	MF_00168	Queuine tRNA-ribosyltransferase [tgt].
14	377	InterPro	IPR004803	tRNA-guanine transglycosylase
16	381	NCBIfam	TIGR00430	tRNA guanosine(34) transglycosylase Tgt
16	381	InterPro	IPR004803	tRNA-guanine transglycosylase
14	377	SUPERFAMILY	SSF51713	tRNA-guanine transglycosylase
14	377	InterPro	IPR036511	Queuine tRNA-ribosyltransferase-like

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_A0A0H3GJ23	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02055	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				0.64

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				21.51	0.871
2				4.96	0.224

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				0.677
5				0.336

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				21.45	0.87
2				5.33	0.252

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.

116 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
1UD	4KWO	P28720	404.4 Da LogP 0.10 TPSA 160.4	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
1WJ	4LBU	P28720	404.4 Da LogP 0.10 TPSA 160.4	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
1WK	4LEQ	P28720	390.4 Da LogP -0.55 TPSA 171.4	1 viol.	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
2MQ	3GC5	P28720	273.3 Da LogP -0.08 TPSA 138.5	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CCN)N=C(NC3=O)N`
2WU	4PUK	P28720	230.2 Da LogP 0.42 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N`
2YL	4Q4M	P28720	188.2 Da LogP 0.41 TPSA 84.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=NC(=O)NC(=N2)N`
2YM	4Q4O	P28720	327.4 Da LogP 1.28 TPSA 115.7	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=O)N`
2YO	4Q4P	P28720	312.4 Da LogP 1.70 TPSA 89.7	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O`
2YV	4Q8T	P28720	320.4 Da LogP 2.04 TPSA 112.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N`
2YW	4Q8U	P28720	378.4 Da LogP 1.82 TPSA 138.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=…`
2YX	4Q8V	P28720	345.4 Da LogP 1.91 TPSA 136.3	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N`
2YY	4Q8W	P28720	364.4 Da LogP 1.73 TPSA 149.8	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O…`
46L	5SW3	P28720	166.2 Da LogP 0.85 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(cn1)C(=O)O`
5NT	5EGR	P28720	265.3 Da LogP -1.41 TPSA 140.1	1 viol.	✓ Clean	`c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H](C[C@H]…`
6H8	5J9O	P28720	204.2 Da LogP 0.91 TPSA 102.6	✓ Ro5	✓ Clean	`[H]/N=C(/N)\Nc1ccc2c(c1)[nH]c(n2)NC`
6H9	5J9N	P28720	205.2 Da LogP 0.21 TPSA 95.8	✓ Ro5	✓ Clean	`CNc1[nH]c2ccc(cc2n1)C(=O)NN`
6HD	5J9M	P28720	190.2 Da LogP 0.70 TPSA 83.8	✓ Ro5	✓ Clean	`CNc1[nH]c2ccc(cc2n1)C(=O)N`
6JX	5JGO	P28720	314.3 Da LogP 1.58 TPSA 124.8	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)NC(=O)OCC=C`
6MM	5JSW	P28720	458.5 Da LogP 1.19 TPSA 158.6	✓ Ro5	✓ Clean	`CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5…`
6MQ	5JSV	P28720	402.4 Da LogP 0.68 TPSA 149.4	✓ Ro5	✓ Clean	`CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CNc3[nH]c…`
6N1	5JT6	P28720	304.4 Da LogP -0.09 TPSA 108.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3`
6N2	5JT7	P28720	303.4 Da LogP 0.61 TPSA 115.1	✓ Ro5	✓ Clean	`[H]/N=C(/N)\Nc1ccc2c(c1)nc([nH]2)NCCN3CCOCC3`
6NK	5JT5	P28720	289.3 Da LogP 0.41 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3`
6OK	5JXQ	P28720	364.4 Da LogP 1.57 TPSA 132.7	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO`
725	5LPO	P28720	418.5 Da LogP 0.76 TPSA 149.4	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CC[C@@H]4[C@H]([C@H]([C@@…`
726	5LPS	P28720	462.5 Da LogP 0.77 TPSA 158.6	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@@H]([C@…`
72C	5LPP	P28720	430.5 Da LogP 1.25 TPSA 149.4	✓ Ro5	✓ Clean	`CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CCc3c4c(c…`
810	5JGM	P28720	302.3 Da LogP 1.41 TPSA 124.8	✓ Ro5	✓ Clean	`CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC`
9DG	1Q2R	P28720	150.1 Da LogP -0.17 TPSA 87.6	✓ Ro5	✓ Clean	`c1c[nH]c2c1N=C(NC2=O)N`
AAQ	3GC4	P28720	363.4 Da LogP 1.76 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N`
AFQ	3GE7	P28720	355.4 Da LogP 1.75 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCC4)N=C(NC3=O)N`
AMH	5V3C	P28720	157.2 Da LogP 0.84 TPSA 63.3	✓ Ro5	✓ Clean	`C1CC(CCC1CN)C(=O)O`
AZA	5UTJ	P28720	153.1 Da LogP -1.67 TPSA 107.3	✓ Ro5	✓ Clean	`c12c([nH]nn1)NC(=O)NC2=O`
BDI	2Z1W	P28720	208.2 Da LogP 0.28 TPSA 94.4	✓ Ro5	✓ Clean	`CCCCc1[nH]c2c(n1)C(=O)NNC2=O`
BPQ	3BLL	P28720	279.3 Da LogP 0.86 TPSA 125.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N`
CKR	4PUJ	P28720	329.4 Da LogP 0.13 TPSA 125.0	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N`
DQU	1Q4W	P28720	176.2 Da LogP 0.50 TPSA 98.0	✓ Ro5	✓ Clean	`c1cc2c(cc1N)c(nc(n2)N)O`
DTT	6YGW	P28720	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
E48	6FPU	P28720	458.5 Da LogP 1.19 TPSA 158.6	✓ Ro5	✓ Clean	`CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C…`
E4E	6FMN	P28720	362.3 Da LogP -1.11 TPSA 171.4	1 viol.	✓ Clean	`CO[C@H]1[C@@H]([C@@H]([C@H](O1)CNc2[nH]c3cc4c(c…`
E89	5I06	P28720	335.4 Da LogP 2.18 TPSA 109.7	✓ Ro5	✓ Clean	`COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
F63	6FSO	P28720	204.2 Da LogP 2.19 TPSA 47.3	✓ Ro5	✓ Clean	`CNCc1ccc(o1)Oc2cccnc2`
GGB	5UTI	P28720	176.2 Da LogP -1.80 TPSA 134.5	✓ Ro5	✓ Clean	`[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N`
GUN	2POT	P28720	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
ITE	6YH2	P28720	215.2 Da LogP 0.84 TPSA 86.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)N=CNC3=O`
K75	6RKQ	P28720	254.3 Da LogP 1.22 TPSA 91.1	✓ Ro5	✓ Clean	`CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC`
K7H	6RKT	P28720	216.2 Da LogP 0.65 TPSA 91.1	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)CNC(=N3)N`
MLI	6FV5	B8ZXI1	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NE8	5I07	P28720	305.3 Da LogP 2.17 TPSA 100.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
NEZ	5I03	P28720	319.4 Da LogP 2.48 TPSA 100.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
OQH	6YGV	P28720	205.3 Da LogP 1.79 TPSA 46.2	✓ Ro5	✓ Clean	`CCNC(=O)CCC(=O)c1ccccc1`
OQN	6YH3	P28720	334.4 Da LogP 2.21 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CCc4ccccc4)N=C(NC3=O)N`
OQQ	6YGS	P28720	402.4 Da LogP 3.23 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=…`
PK2	3EOS	P28720	369.5 Da LogP 2.14 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N`
PQ0	1P0B	P28720	175.2 Da LogP -0.29 TPSA 111.3	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)C#N`
PRF	1P0E	P28720	179.2 Da LogP -0.71 TPSA 113.6	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)CN`
QEI	4HQV	P28720	277.3 Da LogP -1.42 TPSA 140.1	1 viol.	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@@H]([C@…`
S60	3C2Y	P28720	215.2 Da LogP 0.69 TPSA 100.5	✓ Ro5	✓ Clean	`Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N`
S98	4Q4S	P28720	312.4 Da LogP 2.06 TPSA 112.5	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N`
SAQ	4Q4Q	P28720	297.3 Da LogP 2.47 TPSA 86.5	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O`
SQO	4Q4R	P28720	314.3 Da LogP 0.54 TPSA 98.9	✓ Ro5	✓ Clean	`c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=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
DWT	Q9H974	9.39	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL14926	P28720	7.00	298.4 Da LogP 2.79 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1cc(CSc2ccccc2)c2nc(N)nc(O)c2c1`
CHEMBL14913	P28720	6.60	177.2 Da LogP 0.02 TPSA 97.8	✓ Ro5	✓ Clean	`Cc1cnc2nc(N)nc(O)c2n1`
CHEMBL418720	P28720	6.52	227.2 Da LogP 0.95 TPSA 91.7	✓ Ro5	✓ Clean	`Nc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12`
PE0	P28720	6.22	163.1 Da LogP -0.70 TPSA 97.5	✓ Ro5	✓ Clean	`c1cnc2c(n1)C(=O)NC(=N2)N`

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
ZINC4277396	1.000	204.2 Da LogP 2.19 TPSA 47.3	✓ Ro5	✓ Clean	`CNCc1ccc(Oc2cccnc2)o1`
ZINC6622451	1.000	277.3 Da LogP -1.42 TPSA 140.0	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O…`
ZINC98179049	0.718	205.2 Da LogP 1.39 TPSA 67.0	✓ Ro5	✓ Clean	`CNc1nc2cc(C(=O)OC)ccc2[nH]1`
ZINC34431574	0.710	218.2 Da LogP 1.89 TPSA 33.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C(F)(F)F)cn1`
ZINC72225140	0.688	226.3 Da LogP 2.38 TPSA 33.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)c2ccccc2)cn1`
ZINC3660789	0.680	208.3 Da LogP 3.16 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1cccc2cc3c(N)cccc3cc12`
ZINC1598902	0.667	267.3 Da LogP 2.97 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccccc1`
ZINC19731749	0.667	228.3 Da LogP 2.55 TPSA 53.4	✓ Ro5	✓ Clean	`CN(c1ccccc1)c1ccc(C(=O)O)cn1`
ZINC4219094	0.667	249.3 Da LogP 1.24 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)CCC(=O)c1ccccc1`
ZINC12407316	0.654	246.3 Da LogP 1.31 TPSA 53.2	✓ Ro5	✓ Clean	`c1ccc2[nH]c(NCCN3CCOCC3)nc2c1`
ZINC32335815	0.647	221.3 Da LogP 1.68 TPSA 45.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)NC(C)(C)C)cn1`
ZINC18207009	0.645	249.3 Da LogP 2.50 TPSA 58.6	✓ Ro5	✓ Clean	`O=c1nc(-c2ccccc2)nc(-c2ccccc2)[nH]1`
ZINC15023086	0.641	324.4 Da LogP 3.04 TPSA 75.3	✓ Ro5	✓ Clean	`CCNC(=O)c1cccc(NC(=O)CCC(=O)c2ccccc2)c1`
ZINC161099	0.630	238.3 Da LogP 3.53 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)c1ccccc1`
ZINC12817109	0.629	281.4 Da LogP 3.01 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCCc1ccccc1`
ZINC32152170	0.629	255.3 Da LogP 2.42 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N(C)c2ccccc2)cn1`
ZINC32906050	0.629	219.3 Da LogP 1.38 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCC2)cn1`
ZINC37108985	0.629	208.3 Da LogP 1.87 TPSA 53.4	✓ Ro5	✓ Clean	`CC(C)CN(C)c1ccc(C(=O)O)cn1`
ZINC9974955	0.625	215.0 Da LogP 0.41 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]c(Br)nc2[nH]cnc12`
ZINC2180778	0.618	233.3 Da LogP 2.56 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)CCC(=O)c1ccccc1`
ZINC32152393	0.611	276.3 Da LogP 0.45 TPSA 56.8	✓ Ro5	✓ Clean	`CC(=O)N1CCN(C(=O)c2ccc(N(C)C)nc2)CC1`
ZINC46112270	0.611	247.3 Da LogP 2.16 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCC2)cn1`
ZINC46126087	0.611	261.4 Da LogP 2.55 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCCC2)cn1`
ZINC85221760	0.611	252.3 Da LogP 2.15 TPSA 79.7	✓ Ro5	✓ Clean	`CN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cn1`
ZINC344400	0.606	253.3 Da LogP 3.29 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)Nc1ccccc1`
ZINC29678270	0.605	298.4 Da LogP 0.31 TPSA 92.3	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCNC(=O)CCC(=O)c1ccccc1`
ZINC96637825	0.604	257.3 Da LogP 2.60 TPSA 57.8	✓ Ro5	✓ Clean	`O=c1[nH]c(NCc2cccs2)nc2ccccc12`
ZINC103598261	0.600	297.4 Da LogP 2.36 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](CNC[C@H]2CC[C@@H](C(=O)O)C…`
ZINC32301786	0.600	285.4 Da LogP 1.86 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(NC(=O)c2ccc(N(C)C)nc2)cn1`
ZINC426388111	0.600	241.3 Da LogP 2.41 TPSA 46.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(N(C)C)nc2)nc1`
ZINC8423456	0.600	338.4 Da LogP 2.97 TPSA 75.3	✓ Ro5	✓ Clean	`CCc1ccccc1NC(=O)CNC(=O)CCC(=O)c1ccccc1`
ZINC58244012	0.595	330.4 Da LogP 2.60 TPSA 75.3	✓ Ro5	✓ Clean	`CCNC(=O)C1(NC(=O)CCC(=O)c2ccccc2)CCCCC1`
ZINC13092170	0.595	311.3 Da LogP 2.66 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(C(=O)O)cc1`
ZINC1591893	0.595	247.3 Da LogP 2.96 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)NCCC(=O)c1ccccc1`
ZINC670452464	0.590	330.4 Da LogP 2.10 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)NCCCCCN3CCOCC3)cc2[nH]1`
ZINC307584691	0.588	208.3 Da LogP 1.51 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(C)(C)C(=O)O)cn1`
ZINC3126915	0.588	235.2 Da LogP 0.85 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCC(=O)c1ccccc1`
ZINC34347588	0.588	206.2 Da LogP 0.55 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)CNC(=O)c1ccccc1`
ZINC231484748	0.583	255.2 Da LogP 0.26 TPSA 117.5	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)nc2[nH]c(=O)c(=O)[nH]c12`
ZINC37082619	0.583	208.3 Da LogP 2.01 TPSA 53.4	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)O)cn1)C(C)C`
ZINC37095369	0.583	208.3 Da LogP 2.02 TPSA 53.4	✓ Ro5	✓ Clean	`CCCN(CC)c1ccc(C(=O)O)cn1`
ZINC9388479	0.583	310.4 Da LogP 3.25 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1`
ZINC1597526081	0.579	270.3 Da LogP 2.98 TPSA 53.4	✓ Ro5	✓ Clean	`CCc1ccc(CN(C)c2ccc(C(=O)O)cn2)cc1`
ZINC270910655	0.579	247.3 Da LogP 0.95 TPSA 53.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCC(=O)CC2)cn1`
ZINC32335825	0.579	235.3 Da LogP 2.07 TPSA 45.2	✓ Ro5	✓ Clean	`CCC(C)(C)NC(=O)c1ccc(N(C)C)nc1`
ZINC3324422	0.579	281.4 Da LogP 3.85 TPSA 46.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1`
ZINC48791124	0.579	251.4 Da LogP 1.34 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCSCC2)cn1`
ZINC5062627	0.579	285.3 Da LogP 3.11 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(F)cc1`
ZINC79142931	0.579	317.4 Da LogP 4.12 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1cccc2ccccc12`
ZINC9882337	0.579	301.8 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(Cl)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.