FAIRMol

Z49620451

ID 1731

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: O=C(/C(=N\N=C\c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1

Formula: C21H16N2O4 | MW: 360.3690000000001

LogP: 3.509500000000002 | TPSA: 102.48

HBA/HBD: 6/3 | RotB: 5

InChIKey: NXJQCFINFCCCIW-RFTHXYFVSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Carbonyl Ketone Phenol ×3 Imine ×2

Ring system

Benzene ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.999395-
DOCK_BASE_INTER_RANK-0.704732-
DOCK_BASE_INTER_RANK-0.872873-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.402468-
DOCK_FINAL_RANK5.063598-
DOCK_FINAL_RANK5.105710-
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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.672942-
DOCK_MAX_CLASH_OVERLAP0.612413-
DOCK_MAX_CLASH_OVERLAP0.612411-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.514102-
DOCK_PRE_RANK4.333165-
DOCK_PRE_RANK4.064089-
DOCK_PRIMARY_POSE_ID14364-
DOCK_PRIMARY_POSE_ID49044-
DOCK_PRIMARY_POSE_ID51895-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-28.396000-
DOCK_SCORE-22.688700-
DOCK_SCORE-24.439900-
DOCK_SCORE_INTER-26.983700-
DOCK_SCORE_INTER-19.027800-
DOCK_SCORE_INTER-23.567600-
DOCK_SCORE_INTER_KCAL-6.444949-
DOCK_SCORE_INTER_KCAL-4.544714-
DOCK_SCORE_INTER_KCAL-5.629027-
DOCK_SCORE_INTER_NORM-0.999395-
DOCK_SCORE_INTER_NORM-0.704732-
DOCK_SCORE_INTER_NORM-0.872873-
DOCK_SCORE_INTRA-1.412370-
DOCK_SCORE_INTRA-3.660960-
DOCK_SCORE_INTRA-0.872320-
DOCK_SCORE_INTRA_KCAL-0.337339-
DOCK_SCORE_INTRA_KCAL-0.874406-
DOCK_SCORE_INTRA_KCAL-0.208350-
DOCK_SCORE_INTRA_NORM-0.052310-
DOCK_SCORE_INTRA_NORM-0.135591-
DOCK_SCORE_INTRA_NORM-0.032308-
DOCK_SCORE_KCAL-6.782271-
DOCK_SCORE_KCAL-5.419105-
DOCK_SCORE_KCAL-5.837372-
DOCK_SCORE_NORM-1.051700-
DOCK_SCORE_NORM-0.840323-
DOCK_SCORE_NORM-0.905181-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_STRAIN_DELTA43.472765-
DOCK_STRAIN_DELTA24.173886-
DOCK_STRAIN_DELTA29.360344-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS360.11100699199994Da
FORMULAC21H16N2O4-
HBA6-
HBD3-
LOGP3.509500000000002-
MOL_WEIGHT360.3690000000001g/mol
QED_SCORE0.2803276528554495-
ROTATABLE_BONDS5-
TPSA102.48A^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
T20 T20 dockmulti_91311c650f2e_T20 16
native pose available
 5.0635979725011016 -22.6887 6 0.75 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 16
native pose available
 5.105709773056049 -24.4399 13 0.93 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 16
native pose available
 6.402467609524988 -28.396 10 0.53 - Best pose
T20 — T20 16 poses · report dockmulti_91311c650f2e_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
2079 5.0635979725011016 -0.704732 -22.6887 10 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 24.2 Open pose
2090 5.393109574022393 -0.552395 -21.289 5 8 6 0.75 1.00 1.00 1.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 25.5 Open pose
2086 5.682648738715888 -0.584107 -21.8668 5 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 24.2 Open pose
2082 5.9385165157797974 -0.716795 -20.6273 6 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 41.5 Open pose
2093 6.426202349146246 -0.684546 -22.5556 4 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 43.6 Open pose
2087 7.3290271014103165 -0.615071 -22.1141 8 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 16 protein contact clashes; moderate strain Δ 19.4 Open pose
2094 7.388380422557309 -0.632993 -17.5723 7 8 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 39.3 Open pose
2088 6.047559563518725 -0.573085 -21.1614 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.5 Open pose
2092 6.18982149238616 -0.574223 -23.9714 5 12 8 1.00 1.00 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.5 Open pose
2084 6.5439938632176196 -0.56694 -21.6517 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.1 Open pose
2080 7.11827040084806 -0.710669 -23.5483 5 13 8 1.00 1.00 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 41.0 Open pose
2085 9.621893667315502 -0.498212 -19.3571 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 37.4 Open pose
2091 56.2079997358439 -0.59988 -13.527 7 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2081 59.51255520708934 -0.64566 -16.8995 6 8 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
2089 62.30648143898068 -0.510964 -16.9757 11 9 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
2083 72.37213503334061 -0.438776 -126.985 5 10 5 0.62 1.00 1.00 1.00 - yes excluded; hard geometry fail; 16 severe clashes; 7 protein contact clashes; very favorable intra outlier Open pose
T21 — T21 16 poses · report dockmulti_91311c650f2e_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
2039 5.105709773056049 -0.872873 -24.4399 9 15 13 0.93 0.50 0.56 0.50 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 29.4 Open pose
2047 5.640354288510977 -0.999376 -23.1876 10 15 13 0.93 0.50 0.67 0.75 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 33.4 Open pose
2040 5.966503373635294 -0.947017 -22.8323 11 16 13 0.93 0.58 0.67 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.4 Open pose
2048 6.576869745828769 -0.941161 -24.1441 10 15 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 28.4 Open pose
2044 7.099468683934369 -0.9984 -24.5688 10 15 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.5 Open pose
2051 7.298274696997704 -0.79773 -18.2063 10 14 12 0.86 0.50 0.67 0.75 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.8 Open pose
2053 8.194525388945083 -0.822524 -27.6862 13 16 13 0.93 0.58 0.67 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 40.5 Open pose
2050 8.322630830854147 -0.805663 -26.5398 9 15 10 0.71 0.33 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 21.7 Open pose
2052 8.931649878856643 -0.822702 -24.8159 6 15 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 36.2 Open pose
2041 11.3365038694493 -0.996494 -32.8568 11 15 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 28.9 Open pose
2045 12.558636615439132 -1.01479 -28.9503 15 14 13 0.93 0.67 0.78 0.88 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 41.2 Open pose
2046 12.864760551642394 -0.813278 -24.2754 7 17 13 0.93 0.17 0.22 0.25 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 35.7 Open pose
2049 58.563164612237934 -0.919206 -31.4574 11 15 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
2054 60.55152867359874 -0.869942 -31.8158 10 16 12 0.86 0.33 0.44 0.62 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
2042 61.4519207300153 -0.943258 -26.2927 9 17 14 1.00 0.50 0.67 0.88 - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
2043 76.13545300552656 -0.789248 -136.678 9 15 13 0.93 0.50 0.67 0.75 - yes excluded; hard geometry fail; 16 severe clashes; 2 protein clashes; very favorable intra outlier Open pose
T08 — T08 16 poses · report dockmulti_91311c650f2e_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
1511 6.402467609524988 -0.999395 -28.396 7 11 10 0.53 0.17 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 43.5 Open pose
1516 6.558549436774988 -1.23636 -36.5083 9 10 7 0.37 0.50 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 18.0 Open pose
1509 6.715362609667676 -1.14166 -35.0846 10 16 15 0.79 0.83 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 28.9 Open pose
1514 7.2671737598614525 -1.2578 -39.8028 11 16 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.7 Open pose
1510 7.324477697836369 -1.17022 -36.4405 8 16 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.3 Open pose
1518 7.9234529482511125 -1.20515 -38.4866 10 15 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
1504 7.94058708893781 -1.21541 -35.5903 9 9 7 0.37 0.50 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
1513 7.950853612120093 -1.24324 -33.3372 7 17 15 0.79 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 39.1 Open pose
1515 8.29667626212468 -1.07916 -20.7737 7 13 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 51.0 Open pose
1508 9.258730574860273 -1.19181 -38.6061 10 17 12 0.63 0.83 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 19.4 Open pose
1506 9.480919229599438 -1.24823 -37.8838 10 17 15 0.79 0.50 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 39.5 Open pose
1503 9.600184820365786 -1.22367 -30.3279 11 17 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.6 Open pose
1517 60.24810773466917 -1.06435 -30.8487 13 10 8 0.42 0.67 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
1505 60.93744249705631 -1.12079 -28.8325 11 19 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1512 62.360927500090554 -1.27344 -33.5749 13 18 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
1507 72.84401967998285 -0.896338 -136.118 7 11 9 0.47 0.33 0.60 0.60 - yes excluded; hard geometry fail; 16 severe clashes; 1 protein clash; very favorable intra outlier Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.