FAIRMol

Z275022626

ID 1770

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

SMILES: Cc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1

Formula: C18H14N4OS3 | MW: 398.53800000000007

LogP: 4.854020000000003 | TPSA: 67.77000000000001

HBA/HBD: 7/1 | RotB: 5

InChIKey: XJLOPESLGPYBCK-UHFFFAOYSA-N

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

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

Functional group

Carbonyl Amide Secondary amine Sulfide

Ring system

Benzene ×2 Benzothiazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.119100-
DOCK_BASE_INTER_RANK-1.258200-
DOCK_BASE_INTER_RANK-1.081050-
DOCK_BASE_INTER_RANK-0.855067-
DOCK_BASE_INTER_RANK-0.854383-
DOCK_BASE_INTER_RANK-0.789116-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.163907-
DOCK_FINAL_RANK0.706740-
DOCK_FINAL_RANK1.972187-
DOCK_FINAL_RANK1.091343-
DOCK_FINAL_RANK1.841593-
DOCK_FINAL_RANK2.322335-
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:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2471-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2451-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.624357-
DOCK_MAX_CLASH_OVERLAP0.624317-
DOCK_MAX_CLASH_OVERLAP0.624302-
DOCK_MAX_CLASH_OVERLAP0.624295-
DOCK_MAX_CLASH_OVERLAP0.624203-
DOCK_MAX_CLASH_OVERLAP0.624284-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.140969-
DOCK_PRE_RANK0.679014-
DOCK_PRE_RANK1.940420-
DOCK_PRE_RANK1.057842-
DOCK_PRE_RANK1.825515-
DOCK_PRE_RANK2.299158-
DOCK_PRIMARY_POSE_ID2447-
DOCK_PRIMARY_POSE_ID5156-
DOCK_PRIMARY_POSE_ID7175-
DOCK_PRIMARY_POSE_ID9224-
DOCK_PRIMARY_POSE_ID11305-
DOCK_PRIMARY_POSE_ID11962-
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_t04-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LYS247;A:PHE383;A:PRO245;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG287;A:ARG361;A:CYS375;A:FAD501;A:GLY229;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCAFFOLDO=C(CSc1nncs1)Nc1ccc(-c2nc3ccccc3s2)cc1-
DOCK_SCORE-26.846400-
DOCK_SCORE-30.607700-
DOCK_SCORE-22.583800-
DOCK_SCORE-20.438900-
DOCK_SCORE-22.204200-
DOCK_SCORE-18.787100-
DOCK_SCORE_INTER-29.096500-
DOCK_SCORE_INTER-32.713200-
DOCK_SCORE_INTER-28.107300-
DOCK_SCORE_INTER-22.231800-
DOCK_SCORE_INTER-22.214000-
DOCK_SCORE_INTER-20.517000-
DOCK_SCORE_INTER_KCAL-6.949583-
DOCK_SCORE_INTER_KCAL-7.813417-
DOCK_SCORE_INTER_KCAL-6.713316-
DOCK_SCORE_INTER_KCAL-5.309977-
DOCK_SCORE_INTER_KCAL-5.305725-
DOCK_SCORE_INTER_KCAL-4.900403-
DOCK_SCORE_INTER_NORM-1.119100-
DOCK_SCORE_INTER_NORM-1.258200-
DOCK_SCORE_INTER_NORM-1.081050-
DOCK_SCORE_INTER_NORM-0.855067-
DOCK_SCORE_INTER_NORM-0.854383-
DOCK_SCORE_INTER_NORM-0.789116-
DOCK_SCORE_INTRA2.250030-
DOCK_SCORE_INTRA2.105560-
DOCK_SCORE_INTRA5.523460-
DOCK_SCORE_INTRA1.792820-
DOCK_SCORE_INTRA0.009768-
DOCK_SCORE_INTRA1.729910-
DOCK_SCORE_INTRA_KCAL0.537411-
DOCK_SCORE_INTRA_KCAL0.502905-
DOCK_SCORE_INTRA_KCAL1.319256-
DOCK_SCORE_INTRA_KCAL0.428208-
DOCK_SCORE_INTRA_KCAL0.002333-
DOCK_SCORE_INTRA_KCAL0.413182-
DOCK_SCORE_INTRA_NORM0.086540-
DOCK_SCORE_INTRA_NORM0.080983-
DOCK_SCORE_INTRA_NORM0.212441-
DOCK_SCORE_INTRA_NORM0.068955-
DOCK_SCORE_INTRA_NORM0.000376-
DOCK_SCORE_INTRA_NORM0.066535-
DOCK_SCORE_KCAL-6.412155-
DOCK_SCORE_KCAL-7.310527-
DOCK_SCORE_KCAL-5.394050-
DOCK_SCORE_KCAL-4.881750-
DOCK_SCORE_KCAL-5.303384-
DOCK_SCORE_KCAL-4.487224-
DOCK_SCORE_NORM-1.032560-
DOCK_SCORE_NORM-1.177220-
DOCK_SCORE_NORM-0.868608-
DOCK_SCORE_NORM-0.786113-
DOCK_SCORE_NORM-0.854007-
DOCK_SCORE_NORM-0.722581-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC18H14N4OS3-
DOCK_SOURCE_FORMULAC18H14N4OS3-
DOCK_SOURCE_FORMULAC18H14N4OS3-
DOCK_SOURCE_FORMULAC18H14N4OS3-
DOCK_SOURCE_FORMULAC18H14N4OS3-
DOCK_SOURCE_FORMULAC18H14N4OS3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_LOGP4.854020-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_MW398.538000-
DOCK_SOURCE_NAMEZ275022626-
DOCK_SOURCE_NAMEZ275022626-
DOCK_SOURCE_NAMEZ275022626-
DOCK_SOURCE_NAMEZ275022626-
DOCK_SOURCE_NAMEZ275022626-
DOCK_SOURCE_NAMEZ275022626-
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_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_SOURCE_TPSA67.770000-
DOCK_STRAIN_DELTA18.420602-
DOCK_STRAIN_DELTA22.000024-
DOCK_STRAIN_DELTA24.698796-
DOCK_STRAIN_DELTA25.787154-
DOCK_STRAIN_DELTA12.148576-
DOCK_STRAIN_DELTA18.611330-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
EXACT_MASS398.032974068Da
FORMULAC18H14N4OS3-
HBA7-
HBD1-
LOGP4.854020000000003-
MOL_WEIGHT398.53800000000007g/mol
QED_SCORE0.48662302714592787-
ROTATABLE_BONDS5-
TPSA67.77000000000001A^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
 0.7067403089329425 -30.6077 12 0.63 - Best pose
T14 T14 selection_import_t14 1
native pose available
 1.0913425355892699 -20.4389 6 0.40 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.1639069284048813 -26.8464 11 0.58 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.841593328223823 -22.2042 8 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.97218672047719 -22.5838 15 0.83 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.322335104540528 -18.7871 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
415 0.7067403089329425 -1.2582 -30.6077 8 15 12 0.63 0.50 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.0 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
416 1.0913425355892699 -0.855067 -20.4389 3 11 6 0.40 0.00 0.00 0.20 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 25.8 Open pose
T04 — T04 1 poses · report selection_import_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
414 1.1639069284048813 -1.1191 -26.8464 3 12 11 0.58 0.17 0.20 0.40 - no geometry warning; 8 clashes; 1 protein clash; 2 cofactor-context clashes 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
462 1.841593328223823 -0.854383 -22.2042 5 16 8 0.67 0.00 0.00 0.00 - no geometry warning; 6 clashes; 1 protein clash Open 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
401 1.97218672047719 -1.08105 -22.5838 4 16 15 0.83 0.20 0.20 0.50 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.7 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
441 2.322335104540528 -0.789116 -18.7871 5 12 9 0.69 - - - - no geometry warning; 7 clashes; 1 protein clash 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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