FAIRMol

KB_chagas_54

ID 1350

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: O=c1cc(NCCCN[C@H]2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12

Formula: C21H21ClIN3O2 | MW: 509.77500000000015

LogP: 4.701500000000003 | TPSA: 66.15

HBA/HBD: 4/3 | RotB: 6

InChIKey: ILZKSAPJCKJDGI-KRWDZBQOSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine ×2 Chlorine Iodine Aryl ether Ether

Ring system

Benzene ×2 Pyridine Quinoline Chromane Chromene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.942297-
DOCK_BASE_INTER_RANK-0.801109-
DOCK_BASE_INTER_RANK-0.780884-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.922313-
DOCK_FINAL_RANK4.322118-
DOCK_FINAL_RANK4.483954-
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:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
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:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615020-
DOCK_MAX_CLASH_OVERLAP0.615019-
DOCK_MAX_CLASH_OVERLAP0.615031-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.707468-
DOCK_PRE_RANK4.225085-
DOCK_PRE_RANK4.443265-
DOCK_PRIMARY_POSE_ID10884-
DOCK_PRIMARY_POSE_ID31522-
DOCK_PRIMARY_POSE_ID35140-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=c1cc(NCCCNC2CCOc3ccccc32)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1cc(NCCCNC2CCOc3ccccc32)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1cc(NCCCNC2CCOc3ccccc32)[nH]c2ccccc12-
DOCK_SCORE-25.543700-
DOCK_SCORE-20.573000-
DOCK_SCORE-20.250500-
DOCK_SCORE_INTER-26.384300-
DOCK_SCORE_INTER-22.431000-
DOCK_SCORE_INTER-21.864700-
DOCK_SCORE_INTER_KCAL-6.301785-
DOCK_SCORE_INTER_KCAL-5.357555-
DOCK_SCORE_INTER_KCAL-5.222296-
DOCK_SCORE_INTER_NORM-0.942297-
DOCK_SCORE_INTER_NORM-0.801109-
DOCK_SCORE_INTER_NORM-0.780884-
DOCK_SCORE_INTRA0.840583-
DOCK_SCORE_INTRA1.858010-
DOCK_SCORE_INTRA1.614280-
DOCK_SCORE_INTRA_KCAL0.200770-
DOCK_SCORE_INTRA_KCAL0.443778-
DOCK_SCORE_INTRA_KCAL0.385564-
DOCK_SCORE_INTRA_NORM0.030021-
DOCK_SCORE_INTRA_NORM0.066358-
DOCK_SCORE_INTRA_NORM0.057653-
DOCK_SCORE_KCAL-6.101011-
DOCK_SCORE_KCAL-4.913779-
DOCK_SCORE_KCAL-4.836751-
DOCK_SCORE_NORM-0.912277-
DOCK_SCORE_NORM-0.734751-
DOCK_SCORE_NORM-0.723231-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC21H21ClIN3O2-
DOCK_SOURCE_FORMULAC21H21ClIN3O2-
DOCK_SOURCE_FORMULAC21H21ClIN3O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP4.701500-
DOCK_SOURCE_LOGP4.701500-
DOCK_SOURCE_LOGP4.701500-
DOCK_SOURCE_MW509.775000-
DOCK_SOURCE_MW509.775000-
DOCK_SOURCE_MW509.775000-
DOCK_SOURCE_NAMEKB_chagas_54-
DOCK_SOURCE_NAMEKB_chagas_54-
DOCK_SOURCE_NAMEKB_chagas_54-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA66.150000-
DOCK_SOURCE_TPSA66.150000-
DOCK_SOURCE_TPSA66.150000-
DOCK_STRAIN_DELTA15.580738-
DOCK_STRAIN_DELTA13.617207-
DOCK_STRAIN_DELTA12.678153-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS509.03670259200004Da
FORMULAC21H21ClIN3O2-
HBA4-
HBD3-
LOGP4.701500000000003-
MOL_WEIGHT509.77500000000015g/mol
QED_SCORE0.33286142383124456-
ROTATABLE_BONDS6-
TPSA66.15A^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
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 2.922312572490235 -25.5437 14 0.74 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 4.3221175700632255 -20.573 9 0.69 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 4.483953727115979 -20.2505 11 0.92 - Best pose
T07 — T07 4 poses · report dockmulti_91311c650f2e_T07
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
446 2.922312572490235 -0.942297 -25.5437 1 14 14 0.74 0.00 0.00 0.20 - no geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 15.6 Open pose
445 4.43567618826608 -1.04804 -27.4325 1 16 13 0.68 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 13.4 Open pose
444 5.7269139376009885 -1.02479 -23.8764 1 17 14 0.74 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 29.3 Open pose
443 7.126064482979538 -1.0468 -26.0129 3 17 13 0.68 0.00 0.00 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 25.1 Open pose
T15 — T15 2 poses · report dockmulti_91311c650f2e_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
680 4.3221175700632255 -0.801109 -20.573 4 14 9 0.69 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 13.6 Open pose
679 5.8092198217064155 -0.713639 -15.8124 3 13 9 0.69 - - - - no geometry warning; 13 clashes; 12 protein contact clashes; moderate strain Δ 14.5 Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
499 4.483953727115979 -0.780884 -20.2505 4 14 11 0.92 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 12.7 Open pose
497 5.086367943684058 -0.806287 -19.0798 4 12 11 0.92 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 28.5 Open pose
496 5.638224521413858 -0.805574 -18.9082 4 16 11 0.92 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 27.3 Open pose
498 6.817085452022836 -0.824231 -21.2058 4 12 4 0.33 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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