FAIRMol

Z44848695

ID 1441

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

SMILES: O=C(N/N=C/c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1

Formula: C26H19N3O4 | MW: 437.45500000000015

LogP: 4.175300000000003 | TPSA: 102.22999999999999

HBA/HBD: 5/3 | RotB: 5

InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-N

Recognized patterns

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

Bio motif

Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×4 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Phenol ×2 Tertiary amine Lactam Imine

Ring system

Benzene ×4 Naphthalene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.938877-
DOCK_BASE_INTER_RANK-0.620321-
DOCK_BASE_INTER_RANK-0.649184-
DOCK_BASE_INTER_RANK-0.759998-
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_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.616307-
DOCK_FINAL_RANK5.310135-
DOCK_FINAL_RANK4.951773-
DOCK_FINAL_RANK5.490477-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU751-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.664774-
DOCK_MAX_CLASH_OVERLAP0.664758-
DOCK_MAX_CLASH_OVERLAP0.664779-
DOCK_MAX_CLASH_OVERLAP0.664733-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.522629-
DOCK_PRE_RANK4.244875-
DOCK_PRE_RANK4.407572-
DOCK_PRE_RANK4.575354-
DOCK_PRIMARY_POSE_ID11693-
DOCK_PRIMARY_POSE_ID34097-
DOCK_PRIMARY_POSE_ID44013-
DOCK_PRIMARY_POSE_ID51820-
DOCK_RANKING_MODEinter_strain_penalized-
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_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ARG74;B:GLU75;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C1c2cccc3cccc(c23)N1Cc1ccc(C=NN=Cc2ccccc2)cc1-
DOCK_SCORE-28.027000-
DOCK_SCORE-17.364900-
DOCK_SCORE-22.741300-
DOCK_SCORE-27.834400-
DOCK_SCORE_INTER-30.982900-
DOCK_SCORE_INTER-20.470600-
DOCK_SCORE_INTER-21.423100-
DOCK_SCORE_INTER-25.079900-
DOCK_SCORE_INTER_KCAL-7.400142-
DOCK_SCORE_INTER_KCAL-4.889321-
DOCK_SCORE_INTER_KCAL-5.116822-
DOCK_SCORE_INTER_KCAL-5.990234-
DOCK_SCORE_INTER_NORM-0.938877-
DOCK_SCORE_INTER_NORM-0.620321-
DOCK_SCORE_INTER_NORM-0.649184-
DOCK_SCORE_INTER_NORM-0.759998-
DOCK_SCORE_INTRA2.328980-
DOCK_SCORE_INTRA3.105640-
DOCK_SCORE_INTRA-1.318230-
DOCK_SCORE_INTRA-2.754440-
DOCK_SCORE_INTRA_KCAL0.556268-
DOCK_SCORE_INTRA_KCAL0.741770-
DOCK_SCORE_INTRA_KCAL-0.314854-
DOCK_SCORE_INTRA_KCAL-0.657887-
DOCK_SCORE_INTRA_NORM0.070575-
DOCK_SCORE_INTRA_NORM0.094110-
DOCK_SCORE_INTRA_NORM-0.039946-
DOCK_SCORE_INTRA_NORM-0.083468-
DOCK_SCORE_KCAL-6.694137-
DOCK_SCORE_KCAL-4.147537-
DOCK_SCORE_KCAL-5.431669-
DOCK_SCORE_KCAL-6.648135-
DOCK_SCORE_NORM-0.849302-
DOCK_SCORE_NORM-0.526210-
DOCK_SCORE_NORM-0.689130-
DOCK_SCORE_NORM-0.843466-
DOCK_SCORE_RESTR0.626988-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.019000-
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_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_SEVERE_CLASH_COUNT0.000000-
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_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.750100-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA105.720000-
DOCK_STRAIN_DELTA30.227960-
DOCK_STRAIN_DELTA29.754318-
DOCK_STRAIN_DELTA21.070017-
DOCK_STRAIN_DELTA27.252048-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS437.137556088Da
FORMULAC26H19N3O4-
HBA5-
HBD3-
LOGP4.175300000000003-
MOL_WEIGHT437.45500000000015g/mol
QED_SCORE0.32203141948272257-
ROTATABLE_BONDS5-
TPSA102.22999999999999A^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 8
native pose available
 4.616307073007681 -28.027 13 0.68 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 4.951772887353425 -22.7413 7 0.54 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 5.31013454222435 -17.3649 12 0.92 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 5.490476525537056 -27.8344 12 0.86 - Best pose
T07 — T07 8 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
1255 4.616307073007681 -0.938877 -28.027 1 15 13 0.68 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 30.2 Open pose
1257 4.682139965464474 -0.88116 -32.7 2 16 13 0.68 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 26.8 Open pose
1256 5.0743968174095855 -0.901447 -31.5128 1 14 14 0.74 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 21.7 Open pose
1253 5.090336285448495 -0.926719 -27.7183 4 17 13 0.68 0.17 0.20 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 20.5 Open pose
1260 5.420804168989676 -0.98698 -34.2142 4 15 14 0.74 0.17 0.20 0.40 - no geometry warning; 16 clashes; 9 protein contact clashes; moderate strain Δ 15.7 Open pose
1254 7.064757346429985 -1.11002 -33.6375 6 17 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 20.9 Open pose
1259 8.920998109815828 -0.920118 -23.0834 4 14 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.8 Open pose
1258 9.320446146195936 -0.950144 -36.1064 7 15 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.3 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_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
1926 4.951772887353425 -0.649184 -22.7413 2 13 7 0.54 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 21.1 Open pose
1924 6.767612968604404 -0.666951 -19.8887 1 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.7 Open pose
1928 7.078981044259291 -0.618178 -20.6319 1 12 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 14.6 Open pose
1925 8.089251287205565 -0.680606 -23.5838 2 13 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 19.1 Open pose
1929 8.293796566937688 -0.608097 -21.7724 2 13 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 19.6 Open pose
1927 8.318030158190856 -0.635109 -21.678 2 14 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 21.3 Open pose
T15 — T15 8 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
3255 5.31013454222435 -0.620321 -17.3649 4 17 12 0.92 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 29.8 Open pose
3259 6.850509176532082 -0.626504 -18.2783 5 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.1 Open pose
3256 7.573888650897698 -0.730218 -21.2852 5 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 20.1 Open pose
3254 7.977932257095286 -0.737357 -22.0076 5 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 15.4 Open pose
3253 9.16384234888578 -0.704223 -18.3288 6 18 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 36.3 Open pose
3260 9.806877715855332 -0.623094 -18.7645 6 12 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 22.7 Open pose
3258 10.07595844227343 -0.675727 -25.9047 5 14 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 43.6 Open pose
3257 10.989443476396431 -0.731324 -24.5876 6 18 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.6 Open pose
T21 — T21 8 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
1964 5.490476525537056 -0.759998 -27.8344 7 16 12 0.86 0.33 0.44 0.62 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 27.3 Open pose
1960 5.435046185174143 -0.763952 -23.7542 5 15 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 14.8 Open pose
1966 6.417110151763541 -0.642166 -20.1168 10 13 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 13.1 Open pose
1967 6.812356160161252 -0.673096 -23.7788 9 15 12 0.86 0.33 0.44 0.38 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.0 Open pose
1962 6.856423989655616 -0.583819 -17.4884 5 17 12 0.86 0.17 0.22 0.38 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1963 6.971153502993543 -0.725789 -25.7936 6 14 12 0.86 0.33 0.44 0.38 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 25.2 Open pose
1965 8.707722913780852 -0.744743 -30.7702 9 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.3 Open pose
1961 11.702313307601445 -0.697842 -23.2471 8 19 14 1.00 0.33 0.44 0.50 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 19.9 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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