FAIRMol

Z226217786

ID 2831

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1

Formula: C20H22N5O3+ | MW: 380.42800000000005

LogP: 0.43270000000000125 | TPSA: 101.45999999999998

HBA/HBD: 5/2 | RotB: 5

InChIKey: UQJWIRBNEVYNQC-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine Ether

Ring system

Benzene Pyridine Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.085740-
DOCK_BASE_INTER_RANK-0.942628-
DOCK_BASE_INTER_RANK-0.814956-
DOCK_BASE_INTER_RANK-0.821926-
DOCK_BASE_INTER_RANK-0.809967-
DOCK_BASE_INTER_RANK-0.734509-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.236383-
DOCK_FINAL_RANK1.114155-
DOCK_FINAL_RANK2.876259-
DOCK_FINAL_RANK2.849772-
DOCK_FINAL_RANK2.356953-
DOCK_FINAL_RANK3.776403-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.705324-
DOCK_MAX_CLASH_OVERLAP0.633138-
DOCK_MAX_CLASH_OVERLAP0.633094-
DOCK_MAX_CLASH_OVERLAP0.633158-
DOCK_MAX_CLASH_OVERLAP0.633051-
DOCK_MAX_CLASH_OVERLAP0.633166-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.193920-
DOCK_PRE_RANK1.085906-
DOCK_PRE_RANK2.845871-
DOCK_PRE_RANK2.824362-
DOCK_PRE_RANK2.321471-
DOCK_PRE_RANK3.732146-
DOCK_PRIMARY_POSE_ID4405-
DOCK_PRIMARY_POSE_ID7137-
DOCK_PRIMARY_POSE_ID10628-
DOCK_PRIMARY_POSE_ID11271-
DOCK_PRIMARY_POSE_ID11921-
DOCK_PRIMARY_POSE_ID13263-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG287;A:ARG331;A:ASP330;A:CYS375;A:GLY286;A:GLY376;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)[nH+]c1-
DOCK_SCORE-26.935200-
DOCK_SCORE-26.530900-
DOCK_SCORE-24.370400-
DOCK_SCORE-23.024100-
DOCK_SCORE-22.164300-
DOCK_SCORE-19.756500-
DOCK_SCORE_INTER-30.400800-
DOCK_SCORE_INTER-26.393600-
DOCK_SCORE_INTER-22.818800-
DOCK_SCORE_INTER-23.013900-
DOCK_SCORE_INTER-22.679100-
DOCK_SCORE_INTER-20.566200-
DOCK_SCORE_INTER_KCAL-7.261109-
DOCK_SCORE_INTER_KCAL-6.304006-
DOCK_SCORE_INTER_KCAL-5.450179-
DOCK_SCORE_INTER_KCAL-5.496778-
DOCK_SCORE_INTER_KCAL-5.416812-
DOCK_SCORE_INTER_KCAL-4.912155-
DOCK_SCORE_INTER_NORM-1.085740-
DOCK_SCORE_INTER_NORM-0.942628-
DOCK_SCORE_INTER_NORM-0.814956-
DOCK_SCORE_INTER_NORM-0.821926-
DOCK_SCORE_INTER_NORM-0.809967-
DOCK_SCORE_INTER_NORM-0.734509-
DOCK_SCORE_INTRA3.465650-
DOCK_SCORE_INTRA-0.137295-
DOCK_SCORE_INTRA-1.552820-
DOCK_SCORE_INTRA-0.010197-
DOCK_SCORE_INTRA0.514804-
DOCK_SCORE_INTRA0.809756-
DOCK_SCORE_INTRA_KCAL0.827757-
DOCK_SCORE_INTRA_KCAL-0.032792-
DOCK_SCORE_INTRA_KCAL-0.370885-
DOCK_SCORE_INTRA_KCAL-0.002435-
DOCK_SCORE_INTRA_KCAL0.122959-
DOCK_SCORE_INTRA_KCAL0.193407-
DOCK_SCORE_INTRA_NORM0.123773-
DOCK_SCORE_INTRA_NORM-0.004903-
DOCK_SCORE_INTRA_NORM-0.055458-
DOCK_SCORE_INTRA_NORM-0.000364-
DOCK_SCORE_INTRA_NORM0.018386-
DOCK_SCORE_INTRA_NORM0.028920-
DOCK_SCORE_KCAL-6.433365-
DOCK_SCORE_KCAL-6.336799-
DOCK_SCORE_KCAL-5.820773-
DOCK_SCORE_KCAL-5.499214-
DOCK_SCORE_KCAL-5.293854-
DOCK_SCORE_KCAL-4.718761-
DOCK_SCORE_NORM-0.961970-
DOCK_SCORE_NORM-0.947532-
DOCK_SCORE_NORM-0.870372-
DOCK_SCORE_NORM-0.822290-
DOCK_SCORE_NORM-0.791581-
DOCK_SCORE_NORM-0.705589-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001156-
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_NORM0.000041-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_FORMULAC20H22N5O3+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_LOGP0.432700-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_MW380.428000-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_NAMEZ226217786-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA101.460000-
DOCK_SOURCE_TPSA101.460000-
DOCK_SOURCE_TPSA101.460000-
DOCK_SOURCE_TPSA101.460000-
DOCK_SOURCE_TPSA101.460000-
DOCK_SOURCE_TPSA101.460000-
DOCK_STRAIN_DELTA30.919202-
DOCK_STRAIN_DELTA22.363611-
DOCK_STRAIN_DELTA23.805797-
DOCK_STRAIN_DELTA20.328962-
DOCK_STRAIN_DELTA26.987093-
DOCK_STRAIN_DELTA31.867433-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS380.17171598409Da
FORMULAC20H22N5O3+-
HBA5-
HBD2-
LOGP0.43270000000000125-
MOL_WEIGHT380.42800000000005g/mol
QED_SCORE0.6685735933197662-
ROTATABLE_BONDS5-
TPSA101.45999999999998A^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
T11 T11 selection_import_t11 1
native pose available
 1.114154775781204 -26.5309 14 0.78 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.2363831494003594 -26.9352 16 0.84 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.356952837414875 -22.1643 7 0.54 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.8497716013763674 -23.0241 8 0.67 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.876259372554017 -24.3704 7 0.58 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.776402763289781 -19.7565 6 0.75 - Best pose
T11 — T11 1 poses · report selection_import_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
363 1.114154775781204 -0.942628 -26.5309 5 15 14 0.78 0.80 0.80 0.75 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 22.4 Open pose
T07 — T07 1 poses · report selection_import_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
342 1.2363831494003594 -1.08574 -26.9352 5 16 16 0.84 0.17 0.40 0.60 - no geometry warning; 15 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 30.9 Open pose
T18 — T18 1 poses · report selection_import_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
400 2.356952837414875 -0.809967 -22.1643 8 13 7 0.54 - - - - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.0 Open pose
T17 — T17 1 poses · report selection_import_t17
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
428 2.8497716013763674 -0.821926 -23.0241 4 14 8 0.67 1.00 1.00 1.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.3 Open pose
T16 — T16 1 poses · report selection_import_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
463 2.876259372554017 -0.814956 -24.3704 5 16 7 0.58 - - - - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 23.8 Open pose
T20 — T20 1 poses · report selection_import_t20
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
384 3.776402763289781 -0.734509 -19.7565 5 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.9 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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