FAIRMol

Z49633576

ID 2901

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

SMILES: O=[N+](O)c1ccc(N/[NH+]=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1

Formula: C17H20N4O8S+2 | MW: 440.4340000000003

LogP: -0.8494999999999997 | TPSA: 173.60999999999999

HBA/HBD: 8/6 | RotB: 6

InChIKey: RNQCELWKBGYWDS-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Phenol ×3 Sulfonamide Hydrazine Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.232450-
DOCK_BASE_INTER_RANK-0.832977-
DOCK_BASE_INTER_RANK-0.995124-
DOCK_BASE_INTER_RANK-1.036840-
DOCK_BASE_INTER_RANK-0.734441-
DOCK_BASE_INTER_RANK-1.137270-
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_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.773877-
DOCK_FINAL_RANK2.325213-
DOCK_FINAL_RANK4.296899-
DOCK_FINAL_RANK4.996400-
DOCK_FINAL_RANK4.088613-
DOCK_FINAL_RANK3.147205-
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:ALA1581-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE291-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.618654-
DOCK_MAX_CLASH_OVERLAP0.616277-
DOCK_MAX_CLASH_OVERLAP0.619297-
DOCK_MAX_CLASH_OVERLAP0.686452-
DOCK_MAX_CLASH_OVERLAP0.618791-
DOCK_MAX_CLASH_OVERLAP0.618787-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.113266-
DOCK_PRE_RANK4.157563-
DOCK_PRE_RANK4.798279-
DOCK_PRE_RANK3.024772-
DOCK_PRE_RANK3.599508-
DOCK_PRE_RANK3.937580-
DOCK_PRIMARY_POSE_ID14179-
DOCK_PRIMARY_POSE_ID13490-
DOCK_PRIMARY_POSE_ID4659-
DOCK_PRIMARY_POSE_ID6705-
DOCK_PRIMARY_POSE_ID14868-
DOCK_PRIMARY_POSE_ID10111-
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_t15-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LYS410;A:PHE396;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS216;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE29;A:LEU130;A:LEU31;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccccc1N[NH+]=Cc1ccccc1)N1CCOCC1-
DOCK_SCORE-23.783100-
DOCK_SCORE-26.752900-
DOCK_SCORE-22.274000-
DOCK_SCORE-25.044400-
DOCK_SCORE-33.535900-
DOCK_SCORE-18.083300-
DOCK_SCORE_INTER-29.853700-
DOCK_SCORE_INTER-24.989300-
DOCK_SCORE_INTER-34.118200-
DOCK_SCORE_INTER-36.973500-
DOCK_SCORE_INTER-22.033200-
DOCK_SCORE_INTER-31.105200-
DOCK_SCORE_INTER_KCAL-5.262542-
DOCK_SCORE_INTER_KCAL-5.968594-
DOCK_SCORE_INTER_KCAL-7.429353-
DOCK_SCORE_INTER_KCAL-8.830973-
DOCK_SCORE_INTER_KCAL-7.130437-
DOCK_SCORE_INTER_KCAL-8.148996-
DOCK_SCORE_INTER_NORM-0.734441-
DOCK_SCORE_INTER_NORM-1.036840-
DOCK_SCORE_INTER_NORM-1.232450-
DOCK_SCORE_INTER_NORM-0.832977-
DOCK_SCORE_INTER_NORM-0.995124-
DOCK_SCORE_INTER_NORM-1.137270-
DOCK_SCORE_INTRA3.949970-
DOCK_SCORE_INTRA6.070600-
DOCK_SCORE_INTRA7.365260-
DOCK_SCORE_INTRA2.715320-
DOCK_SCORE_INTRA6.060750-
DOCK_SCORE_INTRA3.437600-
DOCK_SCORE_INTRA_KCAL0.821057-
DOCK_SCORE_INTRA_KCAL0.648543-
DOCK_SCORE_INTRA_KCAL1.447586-
DOCK_SCORE_INTRA_KCAL1.759163-
DOCK_SCORE_INTRA_KCAL1.449939-
DOCK_SCORE_INTRA_KCAL0.943435-
DOCK_SCORE_INTRA_NORM0.202353-
DOCK_SCORE_INTRA_NORM0.114587-
DOCK_SCORE_INTRA_NORM0.202025-
DOCK_SCORE_INTRA_NORM0.090511-
DOCK_SCORE_INTRA_NORM0.245509-
DOCK_SCORE_INTRA_NORM0.131666-
DOCK_SCORE_KCAL-4.319124-
DOCK_SCORE_KCAL-5.320056-
DOCK_SCORE_KCAL-5.981755-
DOCK_SCORE_KCAL-5.680498-
DOCK_SCORE_KCAL-8.009916-
DOCK_SCORE_KCAL-6.389823-
DOCK_SCORE_NORM-0.891763-
DOCK_SCORE_NORM-0.834814-
DOCK_SCORE_NORM-1.117860-
DOCK_SCORE_NORM-0.602775-
DOCK_SCORE_NORM-0.792771-
DOCK_SCORE_NORM-0.742466-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_FORMULAC17H20N4O8S+2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_LOGP-0.849500-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_MW440.434000-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_NAMEZ49633576-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA173.610000-
DOCK_SOURCE_TPSA173.610000-
DOCK_SOURCE_TPSA173.610000-
DOCK_SOURCE_TPSA173.610000-
DOCK_SOURCE_TPSA173.610000-
DOCK_SOURCE_TPSA173.610000-
DOCK_STRAIN_DELTA74.537143-
DOCK_STRAIN_DELTA70.331120-
DOCK_STRAIN_DELTA91.243260-
DOCK_STRAIN_DELTA82.848865-
DOCK_STRAIN_DELTA64.180091-
DOCK_STRAIN_DELTA96.111216-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT22-
DOCK_TARGETT15-
EXACT_MASS440.0990874401799Da
FORMULAC17H20N4O8S+2-
HBA8-
HBD6-
LOGP-0.8494999999999997-
MOL_WEIGHT440.4340000000003g/mol
QED_SCORE0.18992897143946463-
ROTATABLE_BONDS6-
TPSA173.60999999999999A^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
T07 T07 selection_import_t07 1
native pose available
 2.3252128428059002 -26.7529 14 0.74 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.1472053235268254 -33.5359 19 0.90 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.7738766762258784 -18.0833 5 0.62 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.08861341711193 -23.7831 13 0.93 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.296899294431502 -25.0444 14 0.82 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.996400449539082 -22.274 7 0.54 - Best 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
596 2.3252128428059002 -1.13727 -26.7529 10 19 14 0.74 0.50 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 96.1 Open pose
T22 — T22 1 poses · report selection_import_t22
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
630 3.1472053235268254 -1.23245 -33.5359 14 23 19 0.90 0.67 0.73 0.73 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 64.2 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
611 3.7738766762258784 -0.734441 -18.0833 7 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 82.8 Open pose
T21 — T21 1 poses · report selection_import_t21
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
621 4.08861341711193 -0.995124 -23.7831 11 17 13 0.93 0.58 0.67 0.75 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 74.5 Open pose
T10 — T10 1 poses · report selection_import_t10
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
609 4.296899294431502 -1.03684 -25.0444 11 15 14 0.82 0.54 0.73 0.82 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 70.3 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
625 4.996400449539082 -0.832977 -22.274 10 10 7 0.54 - - - - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 91.2 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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