FAIRMol

KB_chagas_221

ID 1011

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)OC3CCCCC3)c2)ccc1-c1cnco1

Formula: C25H28N4O5 | MW: 464.5220000000004

LogP: 5.553100000000004 | TPSA: 114.72000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: QXDUFTQBIFNSNB-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Oxazole Clear highlight

Bio motif

Hinge binder (C=O-NH) ×3 Hinge binder (NH-C=O) ×3 H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×4

Functional group

Carbonyl ×2 Amide ×3 Ester Secondary amine ×3 Urea Carbamate Aryl ether Ether ×2

Ring system

Benzene ×2 Oxazole Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.691310-
DOCK_BASE_INTER_RANK-0.706157-
DOCK_BASE_INTER_RANK-0.566278-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.159051-
DOCK_FINAL_RANK5.413257-
DOCK_FINAL_RANK4.182804-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676904-
DOCK_MAX_CLASH_OVERLAP0.619343-
DOCK_MAX_CLASH_OVERLAP0.697446-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.098983-
DOCK_PRE_RANK4.865415-
DOCK_PRE_RANK3.374296-
DOCK_PRIMARY_POSE_ID6854-
DOCK_PRIMARY_POSE_ID21129-
DOCK_PRIMARY_POSE_ID42712-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Nc1ccc(-c2cnco2)cc1)Nc1cccc(CNC(=O)OC2CCCCC2)c1-
DOCK_SCAFFOLDO=C(Nc1ccc(-c2cnco2)cc1)Nc1cccc(CNC(=O)OC2CCCCC2)c1-
DOCK_SCAFFOLDO=C(Nc1ccc(-c2cnco2)cc1)Nc1cccc(CNC(=O)OC2CCCCC2)c1-
DOCK_SCORE-18.545700-
DOCK_SCORE-22.402600-
DOCK_SCORE-13.357900-
DOCK_SCORE_INTER-23.504500-
DOCK_SCORE_INTER-24.009300-
DOCK_SCORE_INTER-19.253500-
DOCK_SCORE_INTER_KCAL-5.613956-
DOCK_SCORE_INTER_KCAL-5.734525-
DOCK_SCORE_INTER_KCAL-4.598621-
DOCK_SCORE_INTER_NORM-0.691310-
DOCK_SCORE_INTER_NORM-0.706157-
DOCK_SCORE_INTER_NORM-0.566278-
DOCK_SCORE_INTRA4.958840-
DOCK_SCORE_INTRA1.606740-
DOCK_SCORE_INTRA5.895530-
DOCK_SCORE_INTRA_KCAL1.184399-
DOCK_SCORE_INTRA_KCAL0.383763-
DOCK_SCORE_INTRA_KCAL1.408124-
DOCK_SCORE_INTRA_NORM0.145848-
DOCK_SCORE_INTRA_NORM0.047257-
DOCK_SCORE_INTRA_NORM0.173398-
DOCK_SCORE_KCAL-4.429566-
DOCK_SCORE_KCAL-5.350771-
DOCK_SCORE_KCAL-3.190481-
DOCK_SCORE_NORM-0.545462-
DOCK_SCORE_NORM-0.658900-
DOCK_SCORE_NORM-0.392880-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC25H28N4O5-
DOCK_SOURCE_FORMULAC25H28N4O5-
DOCK_SOURCE_FORMULAC25H28N4O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP5.553100-
DOCK_SOURCE_LOGP5.553100-
DOCK_SOURCE_LOGP5.553100-
DOCK_SOURCE_MW464.522000-
DOCK_SOURCE_MW464.522000-
DOCK_SOURCE_MW464.522000-
DOCK_SOURCE_NAMEKB_chagas_221-
DOCK_SOURCE_NAMEKB_chagas_221-
DOCK_SOURCE_NAMEKB_chagas_221-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA114.720000-
DOCK_SOURCE_TPSA114.720000-
DOCK_SOURCE_TPSA114.720000-
DOCK_STRAIN_DELTA29.667796-
DOCK_STRAIN_DELTA21.130700-
DOCK_STRAIN_DELTA25.475133-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT18-
EXACT_MASS464.2059699959999Da
FORMULAC25H28N4O5-
HBA6-
HBD3-
LOGP5.553100000000004-
MOL_WEIGHT464.5220000000004g/mol
QED_SCORE0.4221061814665487-
ROTATABLE_BONDS7-
TPSA114.72000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T18 T18 dockmulti_91311c650f2e_T18 1
native pose available
 4.1828037883859075 -13.3579 11 0.85 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 1
native pose available
 5.413257107867334 -22.4026 14 0.78 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 1
native pose available
 6.15905068944755 -18.5457 12 0.63 - Best pose
T18 — T18 1 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
625 4.1828037883859075 -0.566278 -13.3579 5 13 11 0.85 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 25.5 Open pose
T11 — T11 1 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
613 5.413257107867334 -0.706157 -22.4026 6 15 14 0.78 0.60 0.60 0.50 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 21.1 Open pose
T04 — T04 1 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
267 6.15905068944755 -0.69131 -18.5457 2 13 12 0.63 0.17 0.40 0.40 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 29.7 Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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