FAIRMol

KB_chagas_43

ID 2977

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

SMILES: c1ccc(CCNCc2c[nH+]cc3nc(-c4cnccn4)n(C4CCCCC4)c23)cc1

Formula: C25H29N6+ | MW: 413.5490000000002

LogP: 4.144900000000003 | TPSA: 69.77000000000001

HBA/HBD: 4/1 | RotB: 7

InChIKey: DXKUUWXMITWHFD-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×5 H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine

Ring system

Benzene Pyridine Pyrazine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.121490-
DOCK_BASE_INTER_RANK-1.129250-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK0.340910-
DOCK_FINAL_RANK4.661609-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.690721-
DOCK_MAX_CLASH_OVERLAP0.691829-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.624970-
DOCK_PRE_RANK0.303199-
DOCK_PRIMARY_POSE_ID4910-
DOCK_PRIMARY_POSE_ID8232-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_SCAFFOLDc1ccc(CC[NH2+]Cc2cncc3nc(-c4cnccn4)n(C4CCCCC4)c23)cc1-
DOCK_SCAFFOLDc1ccc(CCNCc2c[nH+]cc3nc(-c4cnccn4)n(C4CCCCC4)c23)cc1-
DOCK_SCORE-33.970100-
DOCK_SCORE-31.353600-
DOCK_SCORE_INTER-35.006800-
DOCK_SCORE_INTER-34.766100-
DOCK_SCORE_INTER_KCAL-8.361234-
DOCK_SCORE_INTER_KCAL-8.303744-
DOCK_SCORE_INTER_NORM-1.121490-
DOCK_SCORE_INTER_NORM-1.129250-
DOCK_SCORE_INTRA0.796029-
DOCK_SCORE_INTRA3.653140-
DOCK_SCORE_INTRA_KCAL0.190128-
DOCK_SCORE_INTRA_KCAL0.872538-
DOCK_SCORE_INTRA_NORM0.025678-
DOCK_SCORE_INTRA_NORM0.117843-
DOCK_SCORE_KCAL-7.488682-
DOCK_SCORE_KCAL-8.113623-
DOCK_SCORE_NORM-1.011410-
DOCK_SCORE_NORM-1.095810-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H29N6+-
DOCK_SOURCE_FORMULAC25H29N6+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.699600-
DOCK_SOURCE_LOGP4.144900-
DOCK_SOURCE_MW413.549000-
DOCK_SOURCE_MW413.549000-
DOCK_SOURCE_NAMEKB_chagas_43-
DOCK_SOURCE_NAMEKB_chagas_43-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA69.770000-
DOCK_SOURCE_TPSA73.100000-
DOCK_STRAIN_DELTA28.289525-
DOCK_STRAIN_DELTA27.669035-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT13-
DOCK_TARGETT08-
EXACT_MASS413.24482134809006Da
FORMULAC25H29N6+-
HBA4-
HBD1-
LOGP4.144900000000003-
MOL_WEIGHT413.5490000000002g/mol
QED_SCORE0.46232655846932535-
ROTATABLE_BONDS7-
TPSA69.77000000000001A^2

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
T08 T08 selection_import_t08 1
native pose available
 0.3409103823226111 -33.9701 14 0.74 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.661609131043884 -31.3536 17 0.89 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
169 0.3409103823226111 -1.12149 -33.9701 4 17 14 0.74 0.33 0.20 0.40 - no geometry warning; 10 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 28.3 Open pose
T13 — T13 1 poses · report selection_import_t13
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
102 4.661609131043884 -1.12925 -31.3536 10 23 17 0.89 0.67 0.71 0.71 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 27.7 Open pose
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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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