Ligand profile
CHEMBL500283
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL500283- UniProt (similar protein)
P06881- pchembl
- 9.190 (~0.6 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1384.0
- −1 ≤ LogP ≤ 5 -15.84
- MW ≤ 500 Da 3311.9
- LogP ≤ 5 -15.84
- H-bond donors ≤ 5 49
- H-bond acceptors ≤ 10 45
- Rotatable bonds ≤ 10 106
- TPSA ≤ 140 Ų 1384.0
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)CCC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChI=1S/C150H240N46O39/c1-72(2)52-96(173-112(206)66-167-123(210)80(17)171-131(218)97(53-73(3)4)180-129(216)93(44-33-49-163-149(158)159)175-134(221)100(58-87-63-162-71-170-87)185-147(234)121(83(20)201)195-145(232)118(78(13)14)190-125(212)89(153)57-86-62-165-90-41-28-27-40-88(86)90)132(219)181-98(54-74(5)6)133(220)188-106(70-199)140(227)177-94(45-34-50-164-150(160)161)130(217)187-104(68-197)126(213)168-64-111(205)166-65-114(208)189-116(76(9)10)144(231)192-117(77(11)12)143(230)178-92(43-30-32-48-152)128(215)183-101(59-108(154)202)136(223)184-102(60-109(155)203)135(222)182-99(56-85-38-25-22-26-39-85)137(224)193-119(79(15)16)148(235)196-51-35-46-107(196)141(228)194-120(82(19)200)146(233)186-103(61-110(156)204)138(225)191-115(75(7)8)142(229)169-67-113(207)174-105(69-198)139(226)176-91(42-29-31-47-151)127(214)172-81(18)124(211)179-95(122(157)209)55-84-36-23-21-24-37-84/h21-28,36-41,62-63,71-83,89,91-107,115-121,165,197-201H,29-35,42-61,64-70,151-153H2,1-20H3,(H2,154,202)(H2,155,203)(H2,156,204)(H2,157,209)(H,162,170)(H,166,205)(H,167,210)(H,168,213)(H,169,229)(H,171,218)(H,172,214)(H,173,206)(H,174,207)(H,175,221)(H,176,226)(H,177,227)(H,178,230)(H,179,211)(H,180,216)(H,181,219)(H,182,222)(H,183,215)(H,184,223)(H,185,234)(H,186,233)(H,187,217)(H,188,220)(H,189,208)(H,190,212)(H,191,225)(H,192,231)(H,193,224)(H,194,228)(H,195,232)(H4,158,159,163)(H4,160,161,164)/t80-,81-,82+,83+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-,118-,119-,120-,121-/m0/s1InChI=1S/C150H240N46O39/c1-72(2)52-96(173-112(206)66-167-123(210)80(17)171-131(218)97(53-73(3)4)180-129(216)93(44-33-49-163-149(158)159)175-134(221)100(58-87-63-162-71-170-87)185-147(234)121(83(20)201)195-145(232)118(78(13)14)190-125(212)89(153)57-86-62-165-90-41-28-27-40-88(86)90)132(219)181-98(54-74(5)6)133(220)188-106(70-199)140(227)177-94(45-34-50-164-150(160)161)130(217)187-104(68-197)126(213)168-64-111(205)166-65-114(208)189-116(76(9)10)144(231)192-117(77(11)12)143(230)178-92(43-30-32-48-152)128(215)183-101(59-108(154)202)136(223)184-102(60-109(155)203)135(222)182-99(56-85-38-25-22-26-39-85)137(224)193-119(79(15)16)148(235)196-51-35-46-107(196)141(228)194-120(82(19)200)146(233)186-103(61-110(156)204)138(225)191-115(75(7)8)142(229)169-67-113(207)174-105(69-198)139(226)176-91(42-29-31-47-151)127(214)172-81(18)124(211)179-95(122(157)209)55-84-36-23-21-24-37-84/h21-28,36-41,62-63,71-83,89,91-107,115-121,165,197-201H,29-35,42-61,64-70,151-153H2,1-20H3,(H2,154,202)(H2,155,203)(H2,156,204)(H2,157,209)(H,162,170)(H,166,205)(H,167,210)(H,168,213)(H,169,229)(H,171,218)(H,172,214)(H,173,206)(H,174,207)(H,175,221)(H,176,226)(H,177,227)(H,178,230)(H,179,211)(H,180,216)(H,181,219)(H,182,222)(H,183,215)(H,184,223)(H,185,234)(H,186,233)(H,187,217)(H,188,220)(H,189,208)(H,190,212)(H,191,225)(H,192,231)(H,193,224)(H,194,228)(H,195,232)(H4,158,159,163)(H4,160,161,164)/t80-,81-,82+,83+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-,118-,119-,120-,121-/m0/s1
KABRZBKCOKQUKE-CFPQMTSYSA-NKABRZBKCOKQUKE-CFPQMTSYSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL500283 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL500283”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).