FAIRMol

KB_chagas_35

ID 2996

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

SMILES: O=C(NCCc1cccc[nH+]1)[C@@H](c1cn[nH]c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1

Formula: C22H25Cl2N6O+ | MW: 460.38900000000024

LogP: 2.7528000000000006 | TPSA: 78.39999999999999

HBA/HBD: 4/2 | RotB: 7

InChIKey: PECDOLSMZIVOLM-OAQYLSRUSA-O

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2 Chlorine ×2

Ring system

Benzene Pyridine Pyrazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.029780-
DOCK_BASE_INTER_RANK-0.763496-
DOCK_BASE_INTER_RANK-0.962091-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK0.513467-
DOCK_FINAL_RANK2.940319-
DOCK_FINAL_RANK3.182062-
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:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3481-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.628725-
DOCK_MAX_CLASH_OVERLAP0.628700-
DOCK_MAX_CLASH_OVERLAP0.628747-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.454751-
DOCK_PRE_RANK2.845542-
DOCK_PRE_RANK3.114606-
DOCK_PRIMARY_POSE_ID4909-
DOCK_PRIMARY_POSE_ID8973-
DOCK_PRIMARY_POSE_ID9620-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU348;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(NCCc1cccc[nH+]1)C(c1cn[nH]c1)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(NCCc1cccc[nH+]1)C(c1cn[nH]c1)N1CCN(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(NCCc1cccc[nH+]1)C(c1cn[nH]c1)N1CCN(c2ccccc2)CC1-
DOCK_SCORE-34.295800-
DOCK_SCORE-22.041100-
DOCK_SCORE-27.758800-
DOCK_SCORE_INTER-31.923100-
DOCK_SCORE_INTER-23.668400-
DOCK_SCORE_INTER-29.824800-
DOCK_SCORE_INTER_KCAL-7.624705-
DOCK_SCORE_INTER_KCAL-5.653103-
DOCK_SCORE_INTER_KCAL-7.123534-
DOCK_SCORE_INTER_NORM-1.029780-
DOCK_SCORE_INTER_NORM-0.763496-
DOCK_SCORE_INTER_NORM-0.962091-
DOCK_SCORE_INTRA-2.372720-
DOCK_SCORE_INTRA1.627240-
DOCK_SCORE_INTRA2.066020-
DOCK_SCORE_INTRA_KCAL-0.566715-
DOCK_SCORE_INTRA_KCAL0.388660-
DOCK_SCORE_INTRA_KCAL0.493461-
DOCK_SCORE_INTRA_NORM-0.076539-
DOCK_SCORE_INTRA_NORM0.052492-
DOCK_SCORE_INTRA_NORM0.066646-
DOCK_SCORE_KCAL-8.191415-
DOCK_SCORE_KCAL-5.264429-
DOCK_SCORE_KCAL-6.630078-
DOCK_SCORE_NORM-1.106320-
DOCK_SCORE_NORM-0.711004-
DOCK_SCORE_NORM-0.895445-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H25Cl2N6O+-
DOCK_SOURCE_FORMULAC22H25Cl2N6O+-
DOCK_SOURCE_FORMULAC22H25Cl2N6O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.752800-
DOCK_SOURCE_LOGP2.752800-
DOCK_SOURCE_LOGP2.752800-
DOCK_SOURCE_MW460.389000-
DOCK_SOURCE_MW460.389000-
DOCK_SOURCE_MW460.389000-
DOCK_SOURCE_NAMEKB_chagas_35-
DOCK_SOURCE_NAMEKB_chagas_35-
DOCK_SOURCE_NAMEKB_chagas_35-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA78.400000-
DOCK_SOURCE_TPSA78.400000-
DOCK_SOURCE_TPSA78.400000-
DOCK_STRAIN_DELTA38.883882-
DOCK_STRAIN_DELTA53.797107-
DOCK_STRAIN_DELTA42.742477-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT15-
EXACT_MASS459.14614120009Da
FORMULAC22H25Cl2N6O+-
HBA4-
HBD2-
LOGP2.7528000000000006-
MOL_WEIGHT460.38900000000024g/mol
QED_SCORE0.5686721262563122-
ROTATABLE_BONDS7-
TPSA78.39999999999999A^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
 0.5134666663572516 -34.2958 14 0.74 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.9403186014919496 -22.0411 10 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.1820619042249727 -27.7588 9 0.69 - 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
168 0.5134666663572516 -1.02978 -34.2958 3 17 14 0.74 0.33 0.40 0.40 - no geometry warning; 12 clashes; 1 protein contact clash; 6 cofactor-context clashes; high strain Δ 38.9 Open pose
T14 — T14 1 poses · report selection_import_t14
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
165 2.9403186014919496 -0.763496 -22.0411 3 18 10 0.67 0.17 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 53.8 Open pose
T15 — T15 1 poses · report selection_import_t15
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
134 3.1820619042249727 -0.962091 -27.7588 6 16 9 0.69 - - - - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 42.7 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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